2-[2-(chloromethyl)-4-oxo-3,4-dihydroquinazolin-3-yl]acetonitrile

• ChemBase ID: 232558
• Molecular Formular: C11H8ClN3O
• Molecular Mass: 233.65372
• Monoisotopic Mass: 233.03558957
• SMILES: n1(c(=O)c2c(nc1CCl)cccc2)CC#N
• Canonical SMILES: N#CCn1c(CCl)nc2c(c1=O)cccc2
• InChI: InChI=1S/C11H8ClN3O/c12-7-10-14-9-4-2-1-3-8(9)11(16)15(10)6-5-13/h1-4H,6-7H2
• InChIKey: TVWOMMUOMALGMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(chloromethyl)-4-oxo-3,4-dihydroquinazolin-3-yl]acetonitrile
• IUPAC Traditional name: 2-[2-(chloromethyl)-4-oxoquinazolin-3-yl]acetonitrile
• Synonyms: [2-(chloromethyl)-4-oxoquinazolin-3(4H)-yl]acetonitrile

Database IDs

• MDL Number: MFCD04624242
• PubChem SID: 164288468
• PubChem CID: 2400441

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0702486
• LogD (pH = 7.4): 1.0703907
• Log P: 1.0703926
• Molar Refractivity: 62.1037 cm^3
• Polarizability: 22.230711 Å^3
• Polar Surface Area: 56.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.637

Product Information

• Purity: 95%