4-Pyrimidinamine, 6-chloro-5-nitro-
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Basic information
- CAS
4316-94-3- Standard SMILES
Nc1ncnc(Cl)c1[N+](=O)[O-]- InChIKey
BWLOHIMQWHFSQF-UHFFFAOYSA-N- Molecular formula
- C4H3ClN4O2
- Average molar mass
- 174.54 g/mol
- Monoisotopic mass
- 173.99445302
Names & identifiers
- Preferred name
- 4-Pyrimidinamine, 6-chloro-5-nitro-
- IUPAC
- 6-chloro-5-nitropyrimidin-4-amine
- English name
- 6-CHLORO-5-NITROPYRIMIDIN-4-AMINE
- Molecular formula
- C4H3ClN4O2
- Molecular weight
- 174.55
Names & synonyms
6-chloro-5-nitropyrimidin-4-amine4316-94-34-Pyrimidinamine, 6-chloro-5-nitro-AI3-52135DTXSID60195749NSC 401941RefChem:296095DTXCID50118240BWLOHIMQWHFSQF-UHFFFAOYSA-N4-Amino-6-chloro-5-nitropyrimidineMFCD001277724-Amino-5-nitro-6-chloropyrimidine
Show more names
AKOS A0602-0633AKOS BBS-00002074IFLAB-BB F1386-01564-Chloro-5-nitro-6-pyrimidinylamine
NSC4019416-chloro-5-nitro-pyrimidin-4-ylamineSCHEMBL788257F1386-01566-chloro-5-nitropyrimidine-4-ylamine6-chloro-5-nitro-4-pyrimidinamine6-Chloro-5-nitro-pyrimidin-4-amineSMSSF-0040760
Database identifiers
- CAS
4316-94-3- PubChem CID
- 101229
- DTXSID
DTXSID60195749- Nikkaji
- J1.583.089A
Properties
Computed structural propertiesFilling in
- XLogP
- 1.2
- Topological polar surface area
- 97.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 161
Physicochemical properties
- Melting point
- 155 · 155-156 °C
- Boiling point
- 394.7 · 394.7±37.0 °C(Predicted)
- Density
- 1.712 · 1.712±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- pka
- -1.07 · -1.07±0.10(Predicted)
- Appearance
- Off-white to light yellow Solid
- InChI
- InChI=1S/C4H3ClN4O2/c5-3-2(9(10)11)4(6)8-1-7-3/h1H,(H2,6,7,8)
- InChIKey
- BWLOHIMQWHFSQF-UHFFFAOYSA-N
- SMILES
- C1=NC(Cl)=C([N+]([O-])=O)C(N)=N1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses6-Chloro-5-nitropyrimidin-4-amine is a substituted pyrimidine with antifungal properties.
Upstream & downstream products
Upstream raw materials
Related reactions
15 records
Compound notes
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