2-(chloromethyl)-6-methyl-4-phenylquinazolin-3-ium-3-olate

• ChemBase ID: 164424
• Molecular Formular: C16H13ClN2O
• Molecular Mass: 284.74022
• Monoisotopic Mass: 284.07164073
• SMILES: c1c(cc2c(c1)nc([n+](c2c1ccccc1)[O-])CCl)C
• Canonical SMILES: ClCc1nc2ccc(cc2c([n+]1[O-])c1ccccc1)C
• InChI: InChI=1S/C16H13ClN2O/c1-11-7-8-14-13(9-11)16(12-5-3-2-4-6-12)19(20)15(10-17)18-14/h2-9H,10H2,1H3
• InChIKey: WFFWEEOVGFHGGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-6-methyl-4-phenylquinazolin-3-ium-3-olate
• IUPAC Traditional name: 2-(chloromethyl)-6-methyl-4-phenylquinazolin-3-ium-3-olate
• Synonyms: 2-(Chloromethyl)-6-methyl-4-phenyl-quinazoline 3-Oxide

Database IDs

• CAS Number: 94206-84-5
• PubChem SID: 162258559
• PubChem CID: 739596

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4486196
• LogD (pH = 7.4): 3.4486198
• Log P: 3.4486198
• Molar Refractivity: 81.0506 cm^3
• Polarizability: 32.930454 Å^3
• Polar Surface Area: 38.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - C369255

Chlordiazepoxide intermediate.