2-(1H-1,3-benzodiazol-2-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 24543
• Molecular Formular: C9H13Cl2N3
• Molecular Mass: 234.12562
• Monoisotopic Mass: 233.04865279
• SMILES: n1c([nH]c2c1cccc2)CCN.Cl.Cl
• Canonical SMILES: NCCc1nc2c([nH]1)cccc2.Cl.Cl
• InChI: InChI=1S/C9H11N3.2ClH/c10-6-5-9-11-7-3-1-2-4-8(7)12-9;;/h1-4H,5-6,10H2,(H,11,12);2*1H
• InChIKey: LKFGBWROFLZYQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)ethanamine dihydrochloride
• Synonyms: 2-(1H-Benzimidazol-2-yl)ethanamine dihydrochloride; 2-(1H-benzo[d]imidazol-2-yl)ethanamine dihydrochloride; 1H-Benzimidazole-2-ethanamine; 2-(1H-Benzimidazol-2-yl)ethylamine; 2-(2-Aminoethyl)benzimidazole dihydrochloride; 1H-苯并咪唑-2-乙胺; 2-(1H-苯并咪唑-2-基)乙胺; 2-(2-氨乙基)苯并咪唑 二盐酸盐

Database IDs

• CAS Number: 4499-07-4
• MDL Number: MFCD01325081
• PubChem SID: 160987850
• PubChem CID: 2788071

CALCULATED PROPERTIES

• Acid pKa: 12.44103
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6202161
• LogD (pH = 7.4): -1.5100294
• Log P: 0.6954516
• Molar Refractivity: 47.4683 cm^3
• Polarizability: 19.825495 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-36/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Salt Data: 2 HCl
• Empirical Formula (Hill Notation): C9H11N3 · 2HCl

DETAILS

Sigma Aldrich - 657875

Packaging
1 g in glass bottle