3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylic acid

• ChemBase ID: 250566
• Molecular Formular: C16H11ClN2O3S
• Molecular Mass: 346.78814
• Monoisotopic Mass: 346.0178909
• SMILES: n1(c(nc2c(c1=O)ccc(C(=O)O)c2)S)Cc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1Cn1c(S)nc2c(c1=O)ccc(c2)C(=O)O
• InChI: InChI=1S/C16H11ClN2O3S/c17-12-4-2-1-3-10(12)8-19-14(20)11-6-5-9(15(21)22)7-13(11)18-16(19)23/h1-7H,8H2,(H,18,23)(H,21,22)
• InChIKey: DVFIIDXCPUZJNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylic acid
• IUPAC Traditional name: 3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylquinazoline-7-carboxylic acid
• Synonyms: 3-(2-chlorobenzyl)-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylic acid

Database IDs

• MDL Number: MFCD03030081
• PubChem SID: 164306476
• PubChem CID: 3576165

CALCULATED PROPERTIES

• Polarizability: 33.750244 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.513133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9303195
• LogD (pH = 7.4): -0.24769785
• Log P: 3.9701288
• Molar Refractivity: 92.2285 cm^3

PROPERTIES

Physical Property

• Melting Point: 398 - 400°C
• Hydrophobicity(logP): 3.838

Product Information

• Purity: 95%