1H-1,3-benzodiazol-6-amine

• ChemBase ID: 40817
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: n1c2cc(N)ccc2[nH]c1
• Canonical SMILES: Nc1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C7H7N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2,(H,9,10)
• InChIKey: WFRXSXUDWCVSPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazol-6-amine; 1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 3H-1,3-benzodiazol-5-amine; 1H-1,3-benzodiazol-5-amine
• Synonyms: 1H-Benzimidazol-6-amine; 6-Amino-1H-benzimidazole; 1H-1,3-Benzimidazol-5-amine; 1H-1,3-Benzodiazol-6-amine; 3H-Benzoimidazol-5-ylamine; 6-Aminobenzimidazole; 1H-benzimidazol-5-amine; 1H-benzo[d]imidazol-6-amine; 5-aminobenzimidazole

Database IDs

• CAS Number: 55299-95-1; 934-22-5
• EC Number: 213-279-0
• MDL Number: MFCD00465258; MFCD00831692
• PubChem SID: 162045580
• PubChem CID: 13623

CALCULATED PROPERTIES

• Acid pKa: 13.205966
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.46500316
• LogD (pH = 7.4): 0.2173747
• Log P: 0.43057805
• Molar Refractivity: 39.6689 cm^3
• Polarizability: 15.801852 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165 °C; 163-165°C; 163-168 °C; 163-168°C
• Partition Coefficient: 0.653

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: >95%; 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C7H7N3

DETAILS

Sigma Aldrich - 725005

Packaging
500 mg in glass bottle