1-methyl-1H-1,3-benzodiazol-5-amine dihydrochloride

• ChemBase ID: 14737
• Molecular Formular: C8H11Cl2N3
• Molecular Mass: 220.09904
• Monoisotopic Mass: 219.03300273
• SMILES: c12c(n(cn1)C)ccc(c2)N.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1)ncn2C.Cl.Cl
• InChI: InChI=1S/C8H9N3.2ClH/c1-11-5-10-7-4-6(9)2-3-8(7)11;;/h2-5H,9H2,1H3;2*1H
• InChIKey: NAXDUEDJGWQFHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,3-benzodiazol-5-amine dihydrochloride
• IUPAC Traditional name: 1-methyl-1,3-benzodiazol-5-amine dihydrochloride
• Synonyms: 1-methyl-1H-benzo[d]imidazol-5-amine dihydrochloride; 1-Methyl-1H-benzoimidazol-5-ylamine dihydrochloride

Database IDs

• MDL Number: MFCD03872209
• PubChem SID: 160978044
• PubChem CID: 12256170

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.22327735
• LogD (pH = 7.4): 0.48801404
• Log P: 0.65425414
• Molar Refractivity: 44.5656 cm^3
• Polarizability: 17.564367 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: 2 HCl