6-methyl-1H-1,3-benzodiazole

• ChemBase ID: 2875
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: Cc1cc2c(cc1)nc[nH]2
• Canonical SMILES: Cc1ccc2c(c1)[nH]cn2
• InChI: InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)
• InChIKey: RWXZXCZBMQPOBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1H-1,3-benzodiazole; 5-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: @5-methylbenzimidazole; 5-methyl-1H-benzimidazole; 5-methylbenzimidazole
• Synonyms: 5-methyl-1H-benzimidazole; 6-methyl-1H-benzimidazole; ethyl 4-cyanophenylalaninate; 5-methylbenzimidazole; 5-Methyl-1H-benzo[d]imidazole; 5-methyl-1H-benzimidazole; 5-Methylbenzimidazole; 5-甲基苯并咪唑

Database IDs

• CAS Number: 614-97-1; 614-97-11
• EC Number: 210-401-4
• MDL Number: MFCD00010740
• Beilstein Number: 2628
• PubChem SID: 160966322; 24858414; 46504795
• PubChem CID: 11979

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4580555
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2840925
• LogD (pH = 7.4): 1.7577643
• Log P: 1.7729254
• Molar Refractivity: 40.0097 cm^3
• Polarizability: 16.46642 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.82
• LOG S: -1.29
• Solubility (Water): 6.80e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 112-117°C; 114-117 °C(lit.)
• Boiling Point: 169-172 °C/1 mmHg(lit.); 169-172°C/1mm
• Partition Coefficient: 1.623

Safety Information

• RTECS: DD9275000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H8N2

DETAILS

DrugBank - DB03177

• Drug Groups: experimental
• Affected Organisms: Mycobacterium
• References: Klimesova V, Koci J, Waisser K, Kaustova J: New benzimidazole derivatives as antimycobacterial agents. Farmaco. 2002 Apr;57(4):259-65. [Pubmed]

Sigma Aldrich - 305235

Packaging
5 g in glass bottle

REFERENCES

• Klimesova V, Koci J, Waisser K, Kaustova J: New benzimidazole derivatives as antimycobacterial agents. Farmaco. 2002 Apr;57(4):259-65. Pubmed