methyl 2-aminoquinazoline-4-carboxylate

• ChemBase ID: 802360
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1ccc2nc(nc(c2c1)C(=O)OC)N
• Canonical SMILES: COC(=O)c1nc(N)nc2c1cccc2
• InChI: InChI=1S/C10H9N3O2/c1-15-9(14)8-6-4-2-3-5-7(6)12-10(11)13-8/h2-5H,1H3,(H2,11,12,13)
• InChIKey: ROTCTLUBXVGVSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-aminoquinazoline-4-carboxylate
• IUPAC Traditional name: methyl 2-aminoquinazoline-4-carboxylate
• Synonyms: METHYL 2-AMINOQUINAZOLINE-4-CARBOXYLATE

Database IDs

• CAS Number: 102654-12-6

CALCULATED PROPERTIES

• Acid pKa: 16.149605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4641418
• LogD (pH = 7.4): 1.4642485
• Log P: 1.4642498
• Molar Refractivity: 55.1002 cm^3
• Polarizability: 21.619728 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%