3-[(6-methylquinazolin-4-yl)amino]propanoic acid

• ChemBase ID: 24185
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: c12c(ncnc1ccc(c2)C)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNc1ncnc2c1cc(C)cc2
• InChI: InChI=1S/C12H13N3O2/c1-8-2-3-10-9(6-8)12(15-7-14-10)13-5-4-11(16)17/h2-3,6-7H,4-5H2,1H3,(H,16,17)(H,13,14,15)
• InChIKey: NNCKPXTUKVSBID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-methylquinazolin-4-yl)amino]propanoic acid
• IUPAC Traditional name: 3-[(6-methylquinazolin-4-yl)amino]propanoic acid
• Synonyms: 3-(6-Methyl-quinazolin-4-ylamino)-propionic acid

Database IDs

• MDL Number: MFCD02086370
• PubChem SID: 160987492
• PubChem CID: 721039

CALCULATED PROPERTIES

• Acid pKa: 4.0765758
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2833625
• LogD (pH = 7.4): -1.3044966
• Log P: 0.5476763
• Molar Refractivity: 65.133 cm^3
• Polarizability: 24.979755 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false