5-chloro-3,4-dihydroquinazolin-4-one

• ChemBase ID: 75454
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: n1c[nH]c(=O)c2c(cccc12)Cl
• Canonical SMILES: Clc1cccc2c1c(=O)[nH]cn2
• InChI: InChI=1S/C8H5ClN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4H,(H,10,11,12)
• InChIKey: ZDPCOXNOQQRKCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 5-chloro-3H-quinazolin-4-one
• Synonyms: 5-Chloroquinazolin-4(1H)-one; 5-chloro-3,4-dihydroquinazolin-4-one; 5-Chloroquinazolin-4(3H)-one; 5-Chloro-3,4-dihydro-4-oxoquinazoline 98%

Database IDs

• CAS Number: 60233-66-1
• MDL Number: MFCD02676498; MFCD01569827
• PubChem SID: 162040372
• PubChem CID: 353383

CALCULATED PROPERTIES

• Acid pKa: 9.970068
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3281432
• LogD (pH = 7.4): 1.3277808
• Log P: 1.3287865
• Molar Refractivity: 47.7042 cm^3
• Polarizability: 16.92127 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.076

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%