4-(4-oxo-3,4-dihydroquinazolin-2-yl)butanoic acid

• ChemBase ID: 25194
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C12H12N2O3/c15-11(16)7-3-6-10-13-9-5-2-1-4-8(9)12(17)14-10/h1-2,4-5H,3,6-7H2,(H,15,16)(H,13,14,17)
• InChIKey: IWUFDMAFCDCNMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-oxo-3,4-dihydroquinazolin-2-yl)butanoic acid
• IUPAC Traditional name: 4-(4-oxo-3H-quinazolin-2-yl)butanoic acid
• Synonyms: 4-(4-Oxo-3,4-dihydroquinazolin-2-yl)butanoic acid

Database IDs

• CAS Number: 95494-51-2
• MDL Number: MFCD05273570
• PubChem SID: 160988501
• PubChem CID: 264314

CALCULATED PROPERTIES

• Acid pKa: 3.9805136
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6715606
• LogD (pH = 7.4): -2.220533
• Log P: 0.5082598
• Molar Refractivity: 62.8842 cm^3
• Polarizability: 22.908848 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 0.445

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds