2-chloro-5,6,7,8-tetrahydroquinazolin-5-one

• ChemBase ID: 813943
• Molecular Formular: C8H7ClN2O
• Molecular Mass: 182.60698
• Monoisotopic Mass: 182.02469053
• SMILES: C1CCc2nc(ncc2C1=O)Cl
• Canonical SMILES: Clc1nc2CCCC(=O)c2cn1
• InChI: InChI=1S/C8H7ClN2O/c9-8-10-4-5-6(11-8)2-1-3-7(5)12/h4H,1-3H2
• InChIKey: SGHXJMYPBMVWPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5,6,7,8-tetrahydroquinazolin-5-one
• IUPAC Traditional name: 2-chloro-7,8-dihydro-6H-quinazolin-5-one
• Synonyms: 2-chloro-7,8-dihydroquinazolin-5(6H)-one

Database IDs

• CAS Number: 1196156-64-5

CALCULATED PROPERTIES

• Acid pKa: 15.47258
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1400806
• LogD (pH = 7.4): 1.1400806
• Log P: 1.1400806
• Molar Refractivity: 46.0658 cm^3
• Polarizability: 17.288687 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%