1H-1,3-benzodiazol-2-amine

• ChemBase ID: 79812
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: n1c([nH]c2c1cccc2)N
• Canonical SMILES: Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
• InChIKey: JWYUFVNJZUSCSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 2-aminobenzimidazole
• Synonyms: 1H-Benzimidazol-2-amine; 2-Amino-1H-benzimidazole; 1H-benzo[d]imidazol-2-amine; 2-Benzimidazolamine; 2-Aminobenzimidazole; 2-AMINOBENZIMIDAZOLE; 2-苯并咪唑胺; 2-氨基苯并咪唑

Database IDs

• CAS Number: 934-32-7
• EC Number: 213-280-6
• MDL Number: MFCD00005596
• Beilstein Number: 116525
• PubChem SID: 24850386; 24862561; 24845979; 24897380; 162044575
• PubChem CID: 13624

CALCULATED PROPERTIES

• Acid pKa: 12.563358
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.2890049
• LogD (pH = 7.4): 0.4033966
• Log P: 1.114828
• Molar Refractivity: 39.1422 cm^3
• Polarizability: 15.802024 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226-230 °C; 226-230 °C(lit.); 228-232°C; 228-232°C

Safety Information

• Storage Warning: Harmful/Irritant/Teratogenic
• RTECS: DD5775000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43; 22-36/37/38-63; R:22
• Safety Statements: 26-36/37; 26-36/37/39; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335-H361; H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Pharmacology Properties

• Gene Information: human ... PLAU(5328)

Product Information

• Purity: ≥97.0% (NT); 97%; 97+%
• Grade: analytical standard; PESTANAL®, analytical standard; technical
• Packaging: ampule of 250 mg
• Empirical Formula (Hill Notation): C7H7N3

DETAILS

MP Biomedicals - 05207460

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 171778

Packaging
25 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 31189

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

• For a review of the use of 2-aminobenzimidazoles in organic synthesis, see: Synthesis, 861 (1983).