7-chloro-3,4-dihydroquinazolin-4-one

• ChemBase ID: 251819
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: c12c(=O)[nH]cnc1cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc[nH]c2=O
• InChI: InChI=1S/C8H5ClN2O/c9-5-1-2-6-7(3-5)10-4-11-8(6)12/h1-4H,(H,10,11,12)
• InChIKey: PMLONMIODRHERC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-chloro-3H-quinazolin-4-one
• Synonyms: 7-chloroquinazolin-4(3H)-one

Database IDs

• CAS Number: 31374-18-2
• MDL Number: MFCD00115130
• PubChem SID: 164307729
• PubChem CID: 239202

CALCULATED PROPERTIES

• Acid pKa: 10.215528
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3283625
• LogD (pH = 7.4): 1.3282065
• Log P: 1.3287865
• Molar Refractivity: 47.7042 cm^3
• Polarizability: 16.908329 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): 1.076

Product Information

• Purity: 95%