2-(chloromethyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylic acid

• ChemBase ID: 232587
• Molecular Formular: C10H7ClN2O3
• Molecular Mass: 238.62718
• Monoisotopic Mass: 238.01451977
• SMILES: c1(=O)c2c(nc([nH]1)CCl)cc(C(=O)O)cc2
• Canonical SMILES: ClCc1nc2cc(ccc2c(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C10H7ClN2O3/c11-4-8-12-7-3-5(10(15)16)1-2-6(7)9(14)13-8/h1-3H,4H2,(H,15,16)(H,12,13,14)
• InChIKey: LRLKSPKVLXAACO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylic acid
• IUPAC Traditional name: 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylic acid
• Synonyms: 2-(chloromethyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylic acid

Database IDs

• MDL Number: MFCD04623511
• PubChem SID: 164288497
• PubChem CID: 2398070

CALCULATED PROPERTIES

• Acid pKa: 3.53034
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9982994
• LogD (pH = 7.4): -2.400899
• Log P: 0.9683672
• Molar Refractivity: 59.3993 cm^3
• Polarizability: 21.138227 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 344 - 346°C
• Hydrophobicity(logP): 0.959

Product Information

• Purity: 95%