(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amine

• ChemBase ID: 17226
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: c12c(nc([nH]1)CNC)cccc2
• Canonical SMILES: CNCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C9H11N3/c1-10-6-9-11-7-4-2-3-5-8(7)12-9/h2-5,10H,6H2,1H3,(H,11,12)
• InChIKey: DOHYOMCAAAAAMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-2-ylmethyl)(methyl)amine; [(1H-1,3-benzodiazol-2-yl)methyl](methyl)amine
• IUPAC Traditional name: (1H-1,3-benzodiazol-2-ylmethyl)(methyl)amine
• Synonyms: (1H-Benzimidazol-2-ylmethyl)methylamine dihydrochloride; (1H-benzimidazol-2-ylmethyl)methylamine; (1H-Benzoimidazol-2-ylmethyl)-methyl-amine

Database IDs

• CAS Number: 98997-01-4
• MDL Number: MFCD06738854
• PubChem SID: 160980533
• PubChem CID: 3159692

CALCULATED PROPERTIES

• Acid pKa: 11.485952
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7340839
• LogD (pH = 7.4): -0.011575198
• Log P: 0.8910193
• Molar Refractivity: 47.5435 cm^3
• Polarizability: 19.908129 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.103

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%
• Salt Data: 2 HCl