6-chloro-4-cyclopropyl-1,2-dihydroquinazolin-2-one

• ChemBase ID: 64534
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: c1(nc(=O)[nH]c2c1cc(cc2)Cl)C1CC1
• Canonical SMILES: Clc1ccc2c(c1)c(nc(=O)[nH]2)C1CC1
• InChI: InChI=1S/C11H9ClN2O/c12-7-3-4-9-8(5-7)10(6-1-2-6)14-11(15)13-9/h3-6H,1-2H2,(H,13,14,15)
• InChIKey: MKYOBEYCYMHIKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-cyclopropyl-1,2-dihydroquinazolin-2-one
• IUPAC Traditional name: 6-chloro-4-cyclopropyl-1H-quinazolin-2-one
• Synonyms: 6-Chloro-4-cyclopropyl-1H-quinazolin-2-one; 6-Chloro-4-cyclopropyl-1,2-dihydro-2-oxoquinazoline; 6-Chloro-4-cyclopropylquinazolin-2(1H)-one 95+%

Database IDs

• CAS Number: 150878-36-7
• MDL Number: MFCD11109434
• PubChem SID: 162030273
• PubChem CID: 10353670

CALCULATED PROPERTIES

• Acid pKa: 10.232231
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3983462
• LogD (pH = 7.4): 2.397747
• Log P: 2.3983538
• Molar Refractivity: 59.1616 cm^3
• Polarizability: 21.878355 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%