4-amino-2-methylquinazoline-8-carboxylic acid

• ChemBase ID: 289211
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: O=C(c1cccc2c(N)nc(C)nc12)O
• Canonical SMILES: Cc1nc(N)c2c(n1)c(ccc2)C(=O)O
• InChI: InChI=1S/C10H9N3O2/c1-5-12-8-6(9(11)13-5)3-2-4-7(8)10(14)15/h2-4H,1H3,(H,14,15)(H2,11,12,13)
• InChIKey: BGNGPPPYZBYQQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-methylquinazoline-8-carboxylic acid
• IUPAC Traditional name: 4-amino-2-methylquinazoline-8-carboxylic acid
• Synonyms: 4-Amino-2-methylquinazoline-8-carboxylic acid

Database IDs

• CAS Number: 1268520-96-2
• PubChem SID: 180674742
• PubChem CID: 56845244

CALCULATED PROPERTIES

• Acid pKa: 1.6579516
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1512012
• LogD (pH = 7.4): -2.108155
• Log P: -0.9403509
• Molar Refractivity: 55.695 cm^3
• Polarizability: 21.280445 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%