3-(3-cyclopropyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid

• ChemBase ID: 251373
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: n1(c(=O)c2c(nc1CCC(=O)O)cccc2)C1CC1
• Canonical SMILES: OC(=O)CCc1nc2ccccc2c(=O)n1C1CC1
• InChI: InChI=1S/C14H14N2O3/c17-13(18)8-7-12-15-11-4-2-1-3-10(11)14(19)16(12)9-5-6-9/h1-4,9H,5-8H2,(H,17,18)
• InChIKey: FZKXSCCECPVLLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-cyclopropyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoic acid
• Synonyms: 3-(3-cyclopropyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD07687286
• PubChem SID: 164307283
• PubChem CID: 7131753

CALCULATED PROPERTIES

• Acid pKa: 3.9195292
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33462256
• LogD (pH = 7.4): -1.9343386
• Log P: 1.0309289
• Molar Refractivity: 70.3911 cm^3
• Polarizability: 25.855043 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 0.636

Product Information

• Purity: 95%