7-chloro-3-methyl-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 231744
• Molecular Formular: C9H7ClN2OS
• Molecular Mass: 226.68268
• Monoisotopic Mass: 225.99676153
• SMILES: n1(c(nc2c(c1=O)ccc(c2)Cl)S)C
• Canonical SMILES: Clc1ccc2c(c1)nc(n(c2=O)C)S
• InChI: InChI=1S/C9H7ClN2OS/c1-12-8(13)6-3-2-5(10)4-7(6)11-9(12)14/h2-4H,1H3,(H,11,14)
• InChIKey: FXFUTJSPKZBJHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-methyl-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-chloro-3-methyl-2-sulfanylquinazolin-4-one
• Synonyms: 7-Chloro-2-mercapto-3-methyl-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD03988538
• PubChem SID: 164287654
• PubChem CID: 2434819

CALCULATED PROPERTIES

• Acid pKa: 6.1144853
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.501978
• LogD (pH = 7.4): 1.6591166
• Log P: 2.5880728
• Molar Refractivity: 60.3597 cm^3
• Polarizability: 21.824219 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.083

Product Information

• Purity: 95%