6-chloro-3,4-dihydroquinazolin-4-one

• ChemBase ID: 92054
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: n1c[nH]c(=O)c2cc(ccc12)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(=O)[nH]cn2
• InChI: InChI=1S/C8H5ClN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
• InChIKey: GOBVWEUSCRFCPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-chloro-3H-quinazolin-4-one
• Synonyms: 6-Chloroquinazolin-4-ol; 6-Chloro-4-hydroxyquinazoline; 6-Chloroquinazolin-4(3H)-one 98%; 6-chloro-3,4-dihydroquinazolin-4-one

Database IDs

• CAS Number: 16064-14-5
• MDL Number: MFCD01686365; MFCD00182168
• PubChem SID: 162078752
• PubChem CID: 63206

CALCULATED PROPERTIES

• Acid pKa: 10.175163
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3269423
• LogD (pH = 7.4): 1.3281828
• Log P: 1.3287865
• Molar Refractivity: 47.7042 cm^3
• Polarizability: 16.901695 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271-274°C
• Hydrophobicity(logP): 1.076

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%