(1r,4r)-4-[(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 59880
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)C[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: OC(=O)[C@@H]1CC[C@H](CC1)Cn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C16H18N2O4/c19-14-12-3-1-2-4-13(12)17-16(22)18(14)9-10-5-7-11(8-6-10)15(20)21/h1-4,10-11H,5-9H2,(H,17,22)(H,20,21)/t10-,11-
• InChIKey: UBGPKXCDBYKGFU-XYPYZODXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-[(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid
• Synonyms: trans-4-[(2,4-Dioxo-1,4-dihydroquinazolin-3(2H)-yl)methyl]cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD09880947
• PubChem SID: 162064643
• PubChem CID: 7061934

CALCULATED PROPERTIES

• Acid pKa: 3.8555398
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3090763
• LogD (pH = 7.4): -0.2783804
• Log P: 2.9576514
• Molar Refractivity: 80.6577 cm^3
• Polarizability: 30.052132 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false