3-hydroxy-2-[(quinazolin-4-yl)amino]butanoic acid

• ChemBase ID: 16698
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: c12c(NC(C(C)O)C(=O)O)ncnc1cccc2
• Canonical SMILES: CC(C(C(=O)O)Nc1ncnc2c1cccc2)O
• InChI: InChI=1S/C12H13N3O3/c1-7(16)10(12(17)18)15-11-8-4-2-3-5-9(8)13-6-14-11/h2-7,10,16H,1H3,(H,17,18)(H,13,14,15)
• InChIKey: NROFYKYFZXZFBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-[(quinazolin-4-yl)amino]butanoic acid
• IUPAC Traditional name: 3-hydroxy-2-(quinazolin-4-ylamino)butanoic acid
• Synonyms: 3-Hydroxy-2-(quinazolin-4-ylamino)-butyric acid

Database IDs

• MDL Number: MFCD04064784
• PubChem SID: 160980005
• PubChem CID: 2792415

CALCULATED PROPERTIES

• Acid pKa: 3.6072705
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.880307
• LogD (pH = 7.4): -2.3550825
• Log P: -0.33530313
• Molar Refractivity: 65.8488 cm^3
• Polarizability: 25.690584 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