C17H17N5O5 Adenosin, N-benzoil- (7CI, 9CI, ACI) H333, H303, H302
| Properti Fisik Kunci | Nilai | kahanan |
| Bobot Molekul | 371.35 | - |
| Titik Lebur (Eksperimental) | 152 °C | - |
| Kapadhetan (Prediksi) | 1,70±0,1 g/cm3 | Suhu: 20 °C;Pencet: 760 Torr |
| pKa (Prediksi) | 7,87±0,43 | Suhu Paling Asam: 25 °C |
SMILES Canonical O=C(NC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3O)C=4C=CC=CC4
Isomerik SMILES O[C@H]1[C@H](N2C=3C(N=C2)=C(NC(=O)C4=CC=CC=C4)N=CN3)O[C@H]( CO)[C@H]1O
IngChI
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,18,19,21,26 )/t10-,12-,13-,17-/m1/s1
Kunci Inchi
NZDWTKFDAUOODA-CNEMSGBDSA-N
3 Jeneng Liyane kanggo Zat iki
Benzamide, N-(9-β-D-ribofuranosyl-9H-purin-6-yl)- (8CI);N-Benzoyladenosine (ACI);N6-Benzoyladenosine
| Properti kasedhiya |
| Thermal |
Thermal
| Properti | Nilai | kahanan | Sumber |
| Titik Lebur | 152 °C | (1) IC | |
(1) Gopalakrishnan, Vidhya;Prosiding - Akademi Ilmu Pengetahuan India, Ilmu Kimia, (1989), 101(5), 401-13, CAplus
Spectra kasedhiya
1H NMR
13C NMR
Hetero NMR
IR
| Properti kasedhiya |
| biologi |
| Kimia |
| Kapadhetan |
| Lipinski |
| Struktur Gegandhengan |
biologi
| Properti | Nilai | kahanan | Sumber |
| Faktor biokonsentrasi | 1.0 | pH 1;Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.83 | pH 2;Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 2.56 | pH 3;Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 2.67 | pH 4;Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 2.68 | pH 5;Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 2.65 | pH 6;Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 2.37 | pH 7;Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.16 | pH 8;Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 9;Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 10;Suhu: 25 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Properti | Nilai | kahanan | Sumber |
| Koc | 12.6 | pH 1;Suhu: 25 °C | (1) ACD |
| Koc | 48.2 | pH 2;Suhu: 25 °C | (1) ACD |
| Koc | 67.3 | pH 3;Suhu: 25 °C | (1) ACD |
| Koc | 70.1 | pH 4;Suhu: 25 °C | (1) ACD |
| Koc | 70.3 | pH 5;Suhu: 25 °C | (1) ACD |
| Koc | 69.5 | pH 6;Suhu: 25 °C | (1) ACD |
| Koc | 62.2 | pH 7;Suhu: 25 °C | (1) ACD |
| Koc | 30.5 | pH 8;Suhu: 25 °C | (1) ACD |
| Koc | 5.54 | pH 9;Suhu: 25 °C | (1) ACD |
| Koc | 1.22 | pH 10;Suhu: 25 °C | (1) ACD |
| logD | 0.12 | pH 1;Suhu: 25 °C | (1) ACD |
| logD | 0.70 | pH 2;Suhu: 25 °C | (1) ACD |
| logD | 0.85 | pH 3;Suhu: 25 °C | (1) ACD |
| logD | 0.86 | pH 4;Suhu: 25 °C | (1) ACD |
| logD | 0.87 | pH 5;Suhu: 25 °C | (1) ACD |
| logD | 0.86 | pH 6;Suhu: 25 °C | (1) ACD |
| logD | 0.81 | pH 7;Suhu: 25 °C | (1) ACD |
| logD | 0.50 | pH 8;Suhu: 25 °C | (1) ACD |
| logD | -0.24 | pH 9;Suhu: 25 °C | (1) ACD |
| logD | -0.89 | pH 10;Suhu: 25 °C | (1) ACD |
| logP | 0,868±0,577 | Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Massa | 0,037 g/L | Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,22 g/L | pH 1;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,056 g/L | pH 2;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,041 g/L | pH 3;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,041 g/L | pH 4;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,037 g/L | pH 5;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,041 g/L | pH 6;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,045 g/L | pH 7;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,089 g/L | pH 8;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,48 g/L | pH 9;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 2,2 g/L | pH 10;Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| Kelarutan massa | 0,041 g/L | Banyu Unbuffered pH 5,93;Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Molar | 1,0 x 10-4 mol/L | Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 5,8 x 10-4 mol/L | pH 1;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,5 x 10-4 mol / L | pH 2;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,1 x 10-4 mol / L | pH 3;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,1 x 10-4 mol / L | pH 4;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,0 x 10-4 mol/L | pH 5;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,1 x 10-4 mol / L | pH 6;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,2 x 10-4 mol/L | pH 7;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,4 x 10-4 mol / L | pH 8;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,3 x 10-3 mol/L | pH 9;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 6,0 x 10-3 mol/L | pH 10;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,1 x 10-4 mol / L | Banyu Unbuffered pH 5,93;Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 371.35 | ||
| pKa | 7,87±0,43 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | 1.39±0.10 | Suhu Paling Dasar: 25 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kapadhetan
| Properti | Nilai | kahanan | Sumber |
| Kapadhetan | 1,70±0,1 g/cm3 | Suhu: 20 °C;Pencet: 760 Torr | (1) ACD |
| Volume Molar | 217,3±7,0 cm3/mol | Suhu: 20 °C;Pencet: 760 Torr | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Properti | Nilai | kahanan | Sumber |
| Obligasi sing bisa diputer kanthi bebas | 6 | (1) ACD | |
| H. Akseptor | 10 | (1) ACD | |
| H. Donor | 4 | (1) ACD | |
| H Jumlah Donor / Akseptor | 14 | (1) ACD | |
| logP | 0,868±0,577 | Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 371.35 |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Struktur Gegandhengan
| Properti | Nilai | kahanan | Sumber |
| Area lumahing kutub | 143 A2 | (1) ACD | |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra kasedhiya
1H NMR
13C NMR
| Kode | Pranyatan Bebaya | Sumber |
| H333 | Bisa mbebayani yen dihirup | Expert Curated |
| H303 | Bisa mbebayani yen ditelan | Expert Curated |
| H302 | Mbebayani yen diuntal | Klasifikasi & Inventarisasi Pelabelan Badan Kimia Eropa (ECHA) - Klasifikasi lan label sing dilaporake - kabar sing paling umum, Inventaris Klasifikasi & Labeling Badan Kimia Eropa (ECHA) - Klasifikasi lan label sing dilaporake - kabar sing paling serius |
Daftar Regulasi: REACH, TCSI
Informasi Bisnis Rahasia: Umum
| Regulasi Sinonim | ||
| Adenosin, N-benzoyl- | REACH, TCSI | - |
| N-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}benzamide | REACH | - |
| N6-Benzoyladenosine | REACH | - |
Rincian miturut Negara/Internasional & Dhaptar Liyane Informasi Negara/Wilayah Kasedhiya
Ringkesan Uni Eropa
Status Inventaris ing Daftar REACH Bahan Kadhaptar
https://echa.europa.eu/substance-information/-/substanceinfo/100.132.658
Nomer Dhaftar Peraturan EC No.: 610-251-3
Ringkesan Taiwan
Status Inventaris ing TCSI Taiwan Government Ga
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