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

• ChemBase ID: 249807
• Molecular Formular: C10H14ClN3
• Molecular Mass: 211.69126
• Monoisotopic Mass: 211.08762514
• SMILES: n1c(n(c2c1cccc2)CCN)C.Cl
• Canonical SMILES: NCCn1c(C)nc2c1cccc2.Cl
• InChI: InChI=1S/C10H13N3.ClH/c1-8-12-9-4-2-3-5-10(9)13(8)7-6-11;/h2-5H,6-7,11H2,1H3;1H
• InChIKey: BTGHRMSKGFSNEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(2-methyl-1,3-benzodiazol-1-yl)ethanamine hydrochloride
• Synonyms: 2-(2-methyl-1H-benzimidazol-1-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 61981-79-1
• MDL Number: MFCD07325240
• PubChem SID: 164305717
• PubChem CID: 16249170

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.86871
• LogD (pH = 7.4): -1.4289988
• Log P: 0.80926096
• Molar Refractivity: 52.2557 cm^3
• Polarizability: 21.587715 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 1.097

Product Information

• Purity: 95%
• Salt Data: HCl