HuagongsheHuagongshe Chemistry Print Report · For research reference only
5-Bromocytosine
4-Amino-5-bromopyrimidin-2(1H)-one · 5-BROMOCYTOSINE · TIMTEC-BB SBB000280 · 5-Bromocytosine,99% · 5-BROMOCYTOSINE 99% · 5-Bromocytosine ,97% · 5-BROMOCYTOSINE CRYSTALLINE · 4-amino-5-bromo-pyrimidin-2-ol
Identifiers & Physical Properties
| CAS No. | 2240-25-7 |
|---|---|
| Molecular formula | C4H4BrN3O |
| Average molar mass | 190 g/mol |
| Monoisotopic mass | 188.95377385 g/mol |
| SMILES | Nc1[nH]c(=O)ncc1Br |
| InChIKey | QFVKLKDEXOWFSL-UHFFFAOYSA-N |
| PubChem CID | 75233 |
| ChEMBL | CHEMBL184965 |
| EC No. | 218-806-8 |
| DTXSID | DTXSID60176932 |
Chemical & Physical Properties
| XLogP | -0.3 |
|---|---|
| Topological polar surface area | 67.5 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 0 |
| Heavy atoms | 9 |
| Formal charge | 0 |
| Complexity | 208 |
| Melting point | 240-243 °C (dec.) (lit.) |
| Density | 1.7513 (rough estimate) |
| Refractive index | 1.6520 (estimate) |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| Solubility | Soluble in formic acid (50 mg/ml). |
| Physical state | Solid |
| pKa (acidity coefficient) | 7.34±0.10(Predicted) |
| Color | White to yellow |
| BRN | 127286 |
| InChI | InChI=1S/C4H4BrN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9) |
| InChIKey | QFVKLKDEXOWFSL-UHFFFAOYSA-N |
| SMILES | C1(=O)NC(N)=C(Br)C=N1 |
| FDA UNII | 2737MSZ714 |
| NIST Chemistry Reference | 5-Bromocytosine(2240-25-7) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS05,GHS07 |
| Signal word | Danger |
| GHS hazard statements | H302-H315-H317-H318-H335 |
| GHS precautionary statements | P261-P280-P305+P351+P338 |
| Target organs | Respiratory system |
| Hazard symbols | Xn |
| Risk statements (R) | 22-37/38-41-43-48-20/21/22 |
| Safety statements (S) | 24/25-22-36/37/39-26-45-7/8 |
| Water hazard class (WGK) | 3 |
| F | 10-23 |
| Customs code | 29335990 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3 |
Safety & Regulations
| GHS classification | DangerH302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (97.6%) |
| F | 10-23 |
| Water hazard class (WGK) | 3 |
| Customs code | 29335990 |
| Risk statements (R) | 22-37/38-41-43-48-20/21/22 |
| Signal word | Danger |
| GHS pictogram | GHS05,GHS07 |
| Hazard symbols | Xn |
| Safety statements (S) | 24/25-22-36/37/39-26-45-7/8 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H302-H315-H317-H318-H335 |
| Hazard class | Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| GHS precautionary statements | P261-P280-P305+P351+P338 |
Applications & Uses
Uses
4-Amino-5-bromo-2-hydroxypyrimidine can be used in the synthesis of cross-link products under anaerobic and aerobic conditions.
Uses
5-Bromocytosine was used in the synthesis of five cross-link products- C[5-N6]A, C[5-2]A, C[5-8]A, A[2-5]C, and A[8-5]C, under both aerobic and anaerobic conditions.
General Description
5-Bromocytosine derivative (β isomer) is a potent anti-HIV agent.