5,6-dimethyl-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 109524
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: Cc1cc2c(cc1C)nc(N)[nH]2
• Canonical SMILES: Nc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C9H11N3/c1-5-3-7-8(4-6(5)2)12-9(10)11-7/h3-4H,1-2H3,(H3,10,11,12)
• InChIKey: YPFQISHSXCFZMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5,6-dimethyl-1H-1,3-benzodiazol-2-amine
• Synonyms: 2-AMINO-5,6-DIMETHYLBENZIMIDAZOLE; 2-Amino-5,6-dimethylbenzimidazole

Database IDs

• CAS Number: 29096-75-1
• EC Number: 249-430-2
• MDL Number: MFCD00005597
• PubChem SID: 162095303; 24890943
• PubChem CID: 93125

CALCULATED PROPERTIES

• Acid pKa: 13.040462
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7174417
• LogD (pH = 7.4): 1.0387281
• Log P: 2.141671
• Molar Refractivity: 49.2246 cm^3
• Polarizability: 19.330135 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-223 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C9H11N3

DETAILS

MP Biomedicals - 05211427

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A51203

Packaging
25 g in poly bottle
5 g in glass bottle