3-(3-chlorophenyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxylic acid

• ChemBase ID: 258005
• Molecular Formular: C15H9ClN2O4
• Molecular Mass: 316.69596
• Monoisotopic Mass: 316.02508446
• SMILES: n1(c(=O)[nH]c2c(c1=O)ccc(C(=O)O)c2)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(=O)[nH]c2c(c1=O)ccc(c2)C(=O)O
• InChI: InChI=1S/C15H9ClN2O4/c16-9-2-1-3-10(7-9)18-13(19)11-5-4-8(14(20)21)6-12(11)17-15(18)22/h1-7H,(H,17,22)(H,20,21)
• InChIKey: KQAPWDPUWNKAQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxylic acid
• IUPAC Traditional name: 3-(3-chlorophenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid
• Synonyms: 3-(3-chlorophenyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxylic acid

Database IDs

• MDL Number: MFCD09046563
• PubChem SID: 164313915
• PubChem CID: 16774187

CALCULATED PROPERTIES

• Acid pKa: 3.5249019
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9224825
• LogD (pH = 7.4): -0.47800237
• Log P: 2.8902097
• Molar Refractivity: 80.5114 cm^3
• Polarizability: 29.544802 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 365 - 367°C
• Hydrophobicity(logP): 4.337

Product Information

• Purity: 95%