2-cyclopropyl-1-methyl-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 243921
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1(nc2c(n1C)ccc(c2)N)C1CC1
• Canonical SMILES: Nc1ccc2c(c1)nc(n2C)C1CC1
• InChI: InChI=1S/C11H13N3/c1-14-10-5-4-8(12)6-9(10)13-11(14)7-2-3-7/h4-7H,2-3,12H2,1H3
• InChIKey: LNTJHRYKXIOPJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-1-methyl-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 2-cyclopropyl-1-methyl-1,3-benzodiazol-5-amine
• Synonyms: 2-cyclopropyl-1-methyl-1H-1,3-benzodiazol-5-amine

Database IDs

• MDL Number: MFCD16769392
• PubChem SID: 164299831
• PubChem CID: 15979484

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.248861
• LogD (pH = 7.4): 1.2736938
• Log P: 1.5571151
• Molar Refractivity: 56.4055 cm^3
• Polarizability: 22.279884 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.758

Product Information

• Purity: 95%