1H-1,3-benzodiazol-2-ylmethanamine dihydrochloride

• ChemBase ID: 69163
• Molecular Formular: C8H11Cl2N3
• Molecular Mass: 220.09904
• Monoisotopic Mass: 219.03300273
• SMILES: C(N)c1[nH]c2c(n1)cccc2.Cl.Cl
• Canonical SMILES: NCc1nc2c([nH]1)cccc2.Cl.Cl
• InChI: InChI=1S/C8H9N3.2ClH/c9-5-8-10-6-3-1-2-4-7(6)11-8;;/h1-4H,5,9H2,(H,10,11);2*1H
• InChIKey: HAEYZZSSSUIZAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazol-2-ylmethanamine dihydrochloride; (1H-1,3-benzodiazol-2-yl)methanamine dihydrochloride
• IUPAC Traditional name: 1H-1,3-benzodiazol-2-ylmethanamine dihydrochloride
• Synonyms: (1H-Benzo[d]imidazol-2-yl)methanamine dihydrochloride; 2-(Aminomethyl)benzimidazole dihydrochloride; 1h-benzimidazole-2-methanamine dihydrochloride; 2-(氨甲基)苯并咪唑 二盐酸盐

Database IDs

• CAS Number: 5993-91-9
• EC Number: 227-820-3
• MDL Number: MFCD00012677; MFCD00150073
• PubChem SID: 24850141; 162034892
• PubChem CID: 2723957

CALCULATED PROPERTIES

• Acid pKa: 11.490682
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.014676
• LogD (pH = 7.4): -0.32757008
• Log P: 0.45843887
• Molar Refractivity: 42.7689 cm^3
• Polarizability: 18.061104 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 °C (dec.)(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Salt Data: 2 HCl
• Empirical Formula (Hill Notation): C8H9N3 · 2HCl

DETAILS

Sigma Aldrich - 165638

Packaging
5 g in glass bottle