Basic information
- CAS
931-86-2- Standard SMILES
Nc1ncnc(=O)[nH]1- InChIKey
MFEFTTYGMZOIKO-UHFFFAOYSA-N- Molecular formula
- C3H4N4O
- Average molar mass
- 112.09 g/mol
- Monoisotopic mass
- 112.03851076
Overview
5-azacytosine is a monoamino-1,3,5-triazine that is cytosine in which the aromatic CH at position 5 is replaced by a nitrogen.
Names & identifiers
- Preferred name
- 6-Amino-1,3,5-triazin-2(1H)-one
- IUPAC
- 6-amino-1H-1,3,5-triazin-2-one
- English name
- 5-Azacytosine
- Molecular formula
- C3H4N4O
- Molecular weight
- 112.09
Names & synonyms
5-Azacytosine931-86-21,3,5-Triazin-2(1H)-one, 4-amino-6-Amino-1,3,5-triazin-2(1H)-one4-Amino-1,3,5-triazin-2(1H)-ones-Triazin-2-ol, 4-amino-s-Triazin-2(1H)-one, 4-amino-C5UW4MS7VRNSC-51100NSC-54006CHEBI:72474DTXSID80239275
Show more names
AZACYTOSINEAzacitidine USP Related Compound ANSC 54006NSC 511005-Azacytosin5 zacytosine5-Azacytosine,98%
RefChem:102023DTXCID00161766213-242-94-Amino-1,3,5-triazin-2-ol6-amino-1H-1,3,5-triazin-2-one5-aza cytosine4-Amino-1,3,5-triazin-2-one2-amino-4-hydroxy-s-triazine
Database identifiers
- CAS
931-86-2- PubChem CID
- 19956
- DTXSID
DTXSID80239275- ChEMBL
CHEMBL1230389- ChEBI
CHEBI:72474- UNII
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 170
Physicochemical properties
- Melting point
- 300 °C · >300 °C (lit.)
- Boiling point
- 209.98 °C · 209.98°C (rough estimate)
- Density
- 1.86 · 1.86
- refractive index
- 1.801 · 1.8010 (estimate)
- storage temp.
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- solubility
- Aqueous Base (Slightly, Heated), DMSO (Slightly, Heated)
- form
- Solid
- pka
- 7.61 · 7.61±0.10(Predicted)
- color
- White to Off-White
- BRN
- 116378 · 116378
- Major Application
- pharmaceutical (small molecule)
- InChI
- InChI=1S/C3H4N4O/c4-2-5-1-6-3(8)7-2/h1H,(H3,4,5,6,7,8)
- InChIKey
- MFEFTTYGMZOIKO-UHFFFAOYSA-N
- SMILES
- N1C(N)=NC=NC1=O
- CAS DataBase Reference
- 931 · 931-86-2(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2.2% (1 of 45) of reports.
Warning
H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.8%)
Safety data
- wgk
- 3
- rtecs
- XZ2854300
- hs_code
- 29336990
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 22-24/25-36-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Precautionary statements
- P301+P312+P330
Chemistry & industry
Applications
UsesReactant for:Enzymic synthesis of nucleoside analogs using immobilized 2′-deoxyribosyltransferase from Lactobacillus reuteriReactions with oxide radical ionPotential antitumor and antiproliferative agent against human leukemia cells
Uses5-Azacytosine can inhibits the growth of Escherichia coli and used as the most effective cytosine mimics for the design of novel antiviral and anti-tumor drug candidates.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
韶远科技（上海）有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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