6-amino-2-chloropyrimidine-4-carboxamide

• ChemBase ID: 43830
• Molecular Formular: C5H5ClN4O
• Molecular Mass: 172.5724
• Monoisotopic Mass: 172.01518848
• SMILES: n1c(nc(cc1N)C(=O)N)Cl
• Canonical SMILES: Nc1nc(Cl)nc(c1)C(=O)N
• InChI: InChI=1S/C5H5ClN4O/c6-5-9-2(4(8)11)1-3(7)10-5/h1H,(H2,8,11)(H2,7,9,10)
• InChIKey: PDRDRMDVWPOPFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-chloropyrimidine-4-carboxamide
• IUPAC Traditional name: 6-amino-2-chloropyrimidine-4-carboxamide
• Synonyms: 6-Amino-2-chloro-4-pyrimidinecarboxamide

Database IDs

• CAS Number: 500352-09-0
• MDL Number: MFCD12498714
• PubChem SID: 162048593
• PubChem CID: 240908

CALCULATED PROPERTIES

• Acid pKa: 13.293033
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.03969241
• LogD (pH = 7.4): -0.03969151
• Log P: -0.039692003
• Molar Refractivity: 41.9412 cm^3
• Polarizability: 14.695919 Å^3
• Polar Surface Area: 94.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%