5,6-dimethyl-1-(oxiran-2-ylmethyl)-1H-1,3-benzodiazole

• ChemBase ID: 260997
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)CC1OC1
• Canonical SMILES: Cc1cc2ncn(c2cc1C)CC1CO1
• InChI: InChI=1S/C12H14N2O/c1-8-3-11-12(4-9(8)2)14(7-13-11)5-10-6-15-10/h3-4,7,10H,5-6H2,1-2H3
• InChIKey: WEQAYQJLHNWZLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-1-(oxiran-2-ylmethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5,6-dimethyl-1-(oxiran-2-ylmethyl)-1,3-benzodiazole
• Synonyms: 5,6-dimethyl-1-(oxiran-2-ylmethyl)-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD09802568
• PubChem SID: 164316907
• PubChem CID: 20116588

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7509367
• LogD (pH = 7.4): 2.3259137
• Log P: 2.3512895
• Molar Refractivity: 58.6923 cm^3
• Polarizability: 23.589506 Å^3
• Polar Surface Area: 30.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.979

Product Information

• Purity: 95%