1-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]piperidine-3-carboxylic acid

• ChemBase ID: 278067
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C15H17N3O3/c19-14-11-5-1-2-6-12(11)16-13(17-14)9-18-7-3-4-10(8-18)15(20)21/h1-2,5-6,10H,3-4,7-9H2,(H,20,21)(H,16,17,19)
• InChIKey: DRZVVYKZHSNSRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-3-carboxylic acid
• Synonyms: 1-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD13695889
• PubChem SID: 164333977
• PubChem CID: 43440685

CALCULATED PROPERTIES

• Acid pKa: 2.8961828
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7378004
• LogD (pH = 7.4): -2.2885404
• Log P: -1.7241893
• Molar Refractivity: 79.0468 cm^3
• Polarizability: 29.21676 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): -1.754

Product Information

• Purity: 95%