6-chloro-5-nitropyrimidin-4-amine

• ChemBase ID: 67164
• Molecular Formular: C4H3ClN4O2
• Molecular Mass: 174.54522
• Monoisotopic Mass: 173.99445304
• SMILES: c1nc(c(c(n1)Cl)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1c(N)ncnc1Cl
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-nitropyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-5-nitropyrimidin-4-amine
• Synonyms: 6-Chloro-5-nitropyrimidin-4-amine

Database IDs

• CAS Number: 4316-94-3
• MDL Number: MFCD00127772
• PubChem SID: 162032900
• PubChem CID: 101229

CALCULATED PROPERTIES

• Acid pKa: 14.731815
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2294729
• LogD (pH = 7.4): 1.229473
• Log P: 1.2294731
• Molar Refractivity: 39.9228 cm^3
• Polarizability: 13.806967 Å^3
• Polar Surface Area: 94.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.191

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%