C17h17n5o5 adenosine, n-benzoyl- (7ci, 9ci, ACI) H333, H303, H302
| Properties fisik Key | Regane | Kondisi |
| Bobot molekuler | 371.35 | - |
| Lelting Point (Eksperimen) | 152 ° C | - |
| Kapadhetan (diprediksi) | 1.70 ± 0,1 g / cm3 | Temp: 20 ° C; Pencet: 760 torr |
| Pka (diprediksi) | 7.87 ± 0.43 | Temp paling asam: 25 ° C |
Mesem kanonik o = c (nc1 = nc = nc2 = c1n = cn2c3Oc (co) c (o) c3o) c = 4c = c4 = cc4
Esomeric mesem o [c @ h] 1 [C @ h] (nc = c2) = cc = c4 = cn3) O [C) [C
INCI
InChI=1S/C17H17N5O5/c23-6-10-12(24)13(25)17(27-10)22-8-20-11-14(18-7-19-15(11)22)21-16(26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17, 23-25h, 6h2, (H, 18,19,26) / T10-, 12-, 13-, 17- / M1 / S1
Kunci inci
Nzdwtkfdauoda-cnemsgbdsa-n
3 jeneng liya kanggo zat iki
Benzamide, N- (9-β-D-ribofuranosyl-9h-purin-6-YL) - (8Ci); N-benzoyladenosine (ACI); N6-benzoyladenosine
| Properties kasedhiya |
| Termal |
Termal
| Properti | Regane | Kondisi | Sumber |
| Titik lebur | 152 ° C | (1) IC | |
(1) Gopalakhran, Vidhya; Proses - Akademi India, Ilmu Kimia, Ilmu Kimia, (1989), 101 (5), 401-13, Caplus
Spektrum kasedhiya
1h nmr
13c NMR
Hetero nmr
IR
| Properties kasedhiya |
| Biologis |
| Kimia |
| Kapadhetan |
| Lipinski |
| Struktur sing gegandhengan |
Biologis
| Properti | Regane | Kondisi | Sumber |
| Faktor biokentrasi | 1.0 | PH 1; Temp: 25 ° C | (1) ACD |
| Faktor biokentrasi | 1.83 | PH 2; Temp: 25 ° C | (1) ACD |
| Faktor biokentrasi | 2.56 | PH 3; Temp: 25 ° C | (1) ACD |
| Faktor biokentrasi | 2.67 | pH 4; Temp: 25 ° C | (1) ACD |
| Faktor biokentrasi | 2.68 | pH 5; Temp: 25 ° C | (1) ACD |
| Faktor biokentrasi | 2.65 | pH 6; Temp: 25 ° C | (1) ACD |
| Faktor biokentrasi | 2.37 | pH 7; Temp: 25 ° C | (1) ACD |
| Faktor biokentrasi | 1.16 | PH 8; Temp: 25 ° C | (1) ACD |
| Faktor biokentrasi | 1.0 | PH 9; Temp: 25 ° C | (1) ACD |
| Faktor biokentrasi | 1.0 | PH 10; Temp: 25 ° C | (1) ACD |
(1) Diitung nggunakake piranti lunak kimia majeng (ACD / Labs) v11.02 (© 1994-2023 ACD / Lab)
Kimia
| Properti | Regane | Kondisi | Sumber |
| Koc | 12.6 | PH 1; Temp: 25 ° C | (1) ACD |
| Koc | 48.2 | PH 2; Temp: 25 ° C | (1) ACD |
| Koc | 67.3 | PH 3; Temp: 25 ° C | (1) ACD |
| Koc | 70.1 | pH 4; Temp: 25 ° C | (1) ACD |
| Koc | 70.3 | pH 5; Temp: 25 ° C | (1) ACD |
| Koc | 69.5 | pH 6; Temp: 25 ° C | (1) ACD |
| Koc | 62.2 | pH 7; Temp: 25 ° C | (1) ACD |
| Koc | 30.5 | PH 8; Temp: 25 ° C | (1) ACD |
| Koc | 5.54 | PH 9; Temp: 25 ° C | (1) ACD |
| Koc | 1.22 | PH 10; Temp: 25 ° C | (1) ACD |
| logd | 0.12 | PH 1; Temp: 25 ° C | (1) ACD |
| logd | 0.70 | PH 2; Temp: 25 ° C | (1) ACD |
| logd | 0,85 | PH 3; Temp: 25 ° C | (1) ACD |
| logd | 0.86 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | 0,87 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | 0.86 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | 0.81 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | 0,50 | PH 8; Temp: 25 ° C | (1) ACD |
| logd | -0.24 | PH 9; Temp: 25 ° C | (1) ACD |
| logd | -0.89 | PH 10; Temp: 25 ° C | (1) ACD |
| logp | 0.868 ± 0.577 | Temp: 25 ° C | (1) ACD |
| Kelarutan Kelainan Intrinsik Massa | 0,037 g / l | Temp: 25 ° C | (1) ACD |
| Kelarutan massa | 0.22 g / l | PH 1; Temp: 25 ° C | (1) ACD |
| Kelarutan massa | 0,056 g / l | PH 2; Temp: 25 ° C | (1) ACD |
| Kelarutan massa | 0.041 g / l | PH 3; Temp: 25 ° C | (1) ACD |
| Kelarutan massa | 0.041 g / l | pH 4; Temp: 25 ° C | (1) ACD |
| Kelarutan massa | 0,037 g / l | pH 5; Temp: 25 ° C | (1) ACD |
| Kelarutan massa | 0.041 g / l | pH 6; Temp: 25 ° C | (1) ACD |
| Kelarutan massa | 0,045 g / l | pH 7; Temp: 25 ° C | (1) ACD |
| Kelarutan massa | 0,089 g / l | PH 8; Temp: 25 ° C | (1) ACD |
| Kelarutan massa | 0.48 g / l | PH 9; Temp: 25 ° C | (1) ACD |
| Kelarutan massa | 2.2 g / l | PH 10; Temp: 25 ° C | (1) ACD |
| Properti | Regane | Kondisi | Sumber |
| Kelarutan massa | 0.041 g / l | Banyu banyu sing ora dibedakake 5.93; Temp: 25 ° C | (1) ACD |
| Kelarutan Kelaresan Inttrinsik Molar | 1.0 x 10-4 mol / l | Temp: 25 ° C | (1) ACD |
| Kelarutan molar | 5.8 x 10-4 mol / l | PH 1; Temp: 25 ° C | (1) ACD |
| Kelarutan molar | 1,5 x 10-4 mol / l | PH 2; Temp: 25 ° C | (1) ACD |
| Kelarutan molar | 1.1 x 10-4 mol / l | PH 3; Temp: 25 ° C | (1) ACD |
| Kelarutan molar | 1.1 x 10-4 mol / l | pH 4; Temp: 25 ° C | (1) ACD |
| Kelarutan molar | 1.0 x 10-4 mol / l | pH 5; Temp: 25 ° C | (1) ACD |
| Kelarutan molar | 1.1 x 10-4 mol / l | pH 6; Temp: 25 ° C | (1) ACD |
| Kelarutan molar | 1.2 x 10-4 mol / l | pH 7; Temp: 25 ° C | (1) ACD |
| Kelarutan molar | 2.4 x 10-4 mol / l | PH 8; Temp: 25 ° C | (1) ACD |
| Kelarutan molar | 1.3 x 10-3 mol / l | PH 9; Temp: 25 ° C | (1) ACD |
| Kelarutan molar | 6.0 x 10-3 mol / l | PH 10; Temp: 25 ° C | (1) ACD |
| Kelarutan molar | 1.1 x 10-4 mol / l | Banyu banyu sing ora dibedakake 5.93; Temp: 25 ° C | (1) ACD |
| Bobot molekuler | 371.35 | ||
| PKA | 7.87 ± 0.43 | Temp paling asam: 25 ° C | (1) ACD |
| PKA | 1.39 ± 0,10 | Umume Temp: 25 ° C | (1) ACD |
(1) Diitung nggunakake piranti lunak kimia majeng (ACD / Labs) v11.02 (© 1994-2023 ACD / Lab)
Kapadhetan
| Properti | Regane | Kondisi | Sumber |
| Kapadhetan | 1.70 ± 0,1 g / cm3 | Temp: 20 ° C; Pencet: 760 torr | (1) ACD |
| Jilid Molar | 217.3 ± 7.0 cm3 / mol | Temp: 20 ° C; Pencet: 760 torr | (1) ACD |
(1) Diitung nggunakake piranti lunak kimia majeng (ACD / Labs) v11.02 (© 1994-2023 ACD / Lab)
Lipinski
| Properti | Regane | Kondisi | Sumber |
| Obligasi kanthi bebas | 6 | (1) ACD | |
| H Nampa | 10 | (1) ACD | |
| H donor | 4 | (1) ACD | |
| H Donor / Sumrah Panampa | 14 | (1) ACD | |
| logp | 0.868 ± 0.577 | Temp: 25 ° C | (1) ACD |
| Bobot molekuler | 371.35 |
(1) Diitung nggunakake piranti lunak kimia majeng (ACD / Labs) v11.02 (© 1994-2023 ACD / Lab)
Struktur sing gegandhengan
| Properti | Regane | Kondisi | Sumber |
| Area permukaan polar | 143 A2 | (1) ACD | |
(1) Diitung nggunakake piranti lunak kimia majeng (ACD / Labs) v11.02 (© 1994-2023 ACD / Lab)
Spektrum kasedhiya
1h nmr
13c NMR
| Kode | Statement bahaya | Sumber |
| H333 | Bisa uga mbebayani yen dihirup | Ahli curated |
| H303 | Bisa uga mbebayani yen ditelan | Ahli curated |
| H302 | Mbebayani yen ditelan | Badan Kimia Eropa (Echa) Klasifikasi & Inventori Label - Klasifikasi Dalan - Label - Kabar Umum Umum, Kelas Kimia Eropa (Label Cahaya |
Dhaptar Regulasi: Nyambung, TCSI
Informasi Bisnis Confidential: Umum
| Regulasi sinonim | ||
| Adenosine, n-benzoyl- | Tekan, TCSI | - |
| N- {9 - [2R, 3R, 4R, 4S, 5R) -3,4-Dihydroxy-5- (Hydroxyymethyl) OXES-PURIN-6-YL} benzamide | Tekan | - |
| N6-benzoyladenosine | Tekan | - |
Rincian miturut negara / internasional & dhaptar informasi negara / wilayah sing kasedhiya
Ringkesan Union Eropa
Status Inventori ing Dhaptar Bahan sing kadaptar
https://echa.europa.eu/substance-informasi/-/substanceinfo/158
Nomer Reguler Reguler EC Ora .: 610-251-3
Ringkesan Taiwan
Status Inventori ing TCSI TAIWAN Ga
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