2-amino-5-chloropyrimidine-4-carboxylic acid

• ChemBase ID: 294189
• Molecular Formular: C5H4ClN3O2
• Molecular Mass: 173.55716
• Monoisotopic Mass: 172.99920406
• SMILES: O=C(c1nc(N)ncc1Cl)O
• Canonical SMILES: Nc1ncc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C5H4ClN3O2/c6-2-1-8-5(7)9-3(2)4(10)11/h1H,(H,10,11)(H2,7,8,9)
• InChIKey: PDLZOTZLGNZOFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-chloropyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-amino-5-chloropyrimidine-4-carboxylic acid
• Synonyms: 2-Amino-5-chloropyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 45867-11-6
• MDL Number: MFCD00023260
• PubChem SID: 180679720
• PubChem CID: 97412

CALCULATED PROPERTIES

• Acid pKa: 3.9155772
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0894245
• LogD (pH = 7.4): -2.6821647
• Log P: 0.5470734
• Molar Refractivity: 39.0577 cm^3
• Polarizability: 14.166101 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%