6-aminopyrimidine-4-carboxylic acid

• ChemBase ID: 68140
• Molecular Formular: C5H5N3O2
• Molecular Mass: 139.1121
• Monoisotopic Mass: 139.03817642
• SMILES: c1nc(cc(n1)N)C(=O)O
• Canonical SMILES: Nc1cc(ncn1)C(=O)O
• InChI: InChI=1S/C5H5N3O2/c6-4-1-3(5(9)10)7-2-8-4/h1-2H,(H,9,10)(H2,6,7,8)
• InChIKey: KXPKWHNZKVLCRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-aminopyrimidine-4-carboxylic acid
• IUPAC Traditional name: 6-aminopyrimidine-4-carboxylic acid
• Synonyms: 6-Aminopyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 38214-46-9
• MDL Number: MFCD07783937
• PubChem SID: 162033872
• PubChem CID: 247328

CALCULATED PROPERTIES

• Acid pKa: 1.5283146
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8957957
• LogD (pH = 7.4): -3.0572062
• Log P: -1.7900083
• Molar Refractivity: 34.6204 cm^3
• Polarizability: 12.144997 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%