(1r,4r)-4-[(4-oxo-3,4-dihydroquinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 59730
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: n1(c(=O)c2c(nc1)cccc2)C[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: OC(=O)[C@@H]1CC[C@H](CC1)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C16H18N2O3/c19-15-13-3-1-2-4-14(13)17-10-18(15)9-11-5-7-12(8-6-11)16(20)21/h1-4,10-12H,5-9H2,(H,20,21)/t11-,12-
• InChIKey: NBFRLAFUANZFTR-HAQNSBGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-[(4-oxo-3,4-dihydroquinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-[(4-oxoquinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid
• Synonyms: trans-4-[(4-Oxoquinazolin-3(4H)-yl)methyl]-cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD09880944
• PubChem SID: 162064493
• PubChem CID: 7061924

CALCULATED PROPERTIES

• Acid pKa: 3.9238477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66621447
• LogD (pH = 7.4): -0.9348699
• Log P: 1.9875875
• Molar Refractivity: 79.781 cm^3
• Polarizability: 29.521118 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false