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

• ChemBase ID: 14253
• Molecular Formular: C12H14ClN3O3
• Molecular Mass: 283.71086
• Monoisotopic Mass: 283.072369
• SMILES: c12c(NC(C(=O)O)CO)ncnc1ccc(c2)C.Cl
• Canonical SMILES: OCC(C(=O)O)Nc1ncnc2c1cc(C)cc2.Cl
• InChI: InChI=1S/C12H13N3O3.ClH/c1-7-2-3-9-8(4-7)11(14-6-13-9)15-10(5-16)12(17)18;/h2-4,6,10,16H,5H2,1H3,(H,17,18)(H,13,14,15);1H
• InChIKey: YNAQGWWOFDUMAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-[(6-methylquinazolin-4-yl)amino]propanoic acid hydrochloride
• IUPAC Traditional name: 3-hydroxy-2-[(6-methylquinazolin-4-yl)amino]propanoic acid hydrochloride
• Synonyms: 3-Hydroxy-2-(6-methyl-quinazolin-4-ylamino)-propionic acid hydrochloride

Database IDs

• MDL Number: MFCD02081803
• PubChem SID: 160977560
• PubChem CID: 2887575

CALCULATED PROPERTIES

• Acid pKa: 3.6616905
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.7788944
• LogD (pH = 7.4): -2.2449708
• Log P: -0.31684005
• Molar Refractivity: 66.4712 cm^3
• Polarizability: 25.613707 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false