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

• ChemBase ID: 18487
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c12c(ncnc1ccc(c2)C)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1ncnc2c1cc(C)cc2
• InChI: InChI=1S/C11H11N3O2/c1-7-2-3-9-8(4-7)11(14-6-13-9)12-5-10(15)16/h2-4,6H,5H2,1H3,(H,15,16)(H,12,13,14)
• InChIKey: VZHAMENNFWKQKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-methylquinazolin-4-yl)amino]acetic acid
• IUPAC Traditional name: [(6-methylquinazolin-4-yl)amino]acetic acid
• Synonyms: (6-Methyl-quinazolin-4-ylamino)-acetic acid

Database IDs

• MDL Number: MFCD02086366
• PubChem SID: 160981794
• PubChem CID: 721018

CALCULATED PROPERTIES

• Acid pKa: 3.7333333
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.21162827
• LogD (pH = 7.4): -1.7095302
• Log P: 0.17431329
• Molar Refractivity: 60.4336 cm^3
• Polarizability: 23.139324 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