(5-methyl-1H-1,3-benzodiazol-2-yl)methanamine

• ChemBase ID: 18038
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: n1c([nH]c2c1cc(cc2)C)CN
• Canonical SMILES: NCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C9H11N3/c1-6-2-3-7-8(4-6)12-9(5-10)11-7/h2-4H,5,10H2,1H3,(H,11,12)
• InChIKey: DTGZSWYLXQOOPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-1H-1,3-benzodiazol-2-yl)methanamine
• IUPAC Traditional name: (5-methyl-1H-1,3-benzodiazol-2-yl)methanamine
• Synonyms: C-(5-Methyl-1H-benzoimidazol-2-yl)-methylamine; 1-(5-methyl-1H-benzimidazol-2-yl)methanamine; (5-methyl-1H-1,3-benzodiazol-2-yl)methanamine

Database IDs

• CAS Number: 115087-90-6
• MDL Number: MFCD06312157
• PubChem SID: 160981345
• PubChem CID: 924742

CALCULATED PROPERTIES

• Acid pKa: 11.760938
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5057496
• LogD (pH = 7.4): 0.18178503
• Log P: 0.9718603
• Molar Refractivity: 47.8101 cm^3
• Polarizability: 19.824236 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.016

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%