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

• ChemBase ID: 70855
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: c1nc2c(n1C)ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C8H9N3/c1-11-5-10-7-4-6(9)2-3-8(7)11/h2-5H,9H2,1H3
• InChIKey: IWBGBYZGEQUDBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 1-methyl-1,3-benzodiazol-5-amine
• Synonyms: 1-Methylbenzoimidazol-5-amine; 1-methyl-1H-1,3-benzodiazol-5-amine; 1-methyl-1H-benzimidazol-5-amine

Database IDs

• CAS Number: 10394-38-4
• MDL Number: MFCD03164349
• PubChem SID: 162036563
• PubChem CID: 315499

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

Physical Property

• Hydrophobicity(logP): 1.045

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%