2-[(6-methylquinazolin-4-yl)amino]propanoic acid

• ChemBase ID: 16515
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: c12c(ncnc1ccc(c2)C)NC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Nc1ncnc2c1cc(C)cc2)C
• InChI: InChI=1S/C12H13N3O2/c1-7-3-4-10-9(5-7)11(14-6-13-10)15-8(2)12(16)17/h3-6,8H,1-2H3,(H,16,17)(H,13,14,15)
• InChIKey: XLROUBUFLBZGKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-methylquinazolin-4-yl)amino]propanoic acid
• IUPAC Traditional name: 2-[(6-methylquinazolin-4-yl)amino]propanoic acid
• Synonyms: 2-(6-Methyl-quinazolin-4-ylamino)-propionic acid; N-(6-methyl-4-quinazolinyl)alanine hydrochloride

Database IDs

• MDL Number: MFCD02324354; MFCD02165948
• PubChem SID: 160979822
• PubChem CID: 4169490

CALCULATED PROPERTIES

• Acid pKa: 3.77708
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.39780852
• LogD (pH = 7.4): -1.121437
• Log P: 0.78354025
• Molar Refractivity: 64.9275 cm^3
• Polarizability: 24.979616 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false