(1-ethyl-1H-1,3-benzodiazol-2-yl)methanamine hydrochloride

• ChemBase ID: 249485
• Molecular Formular: C10H14ClN3
• Molecular Mass: 211.69126
• Monoisotopic Mass: 211.08762514
• SMILES: n1c(n(c2c1cccc2)CC)CN.Cl
• Canonical SMILES: NCc1nc2c(n1CC)cccc2.Cl
• InChI: InChI=1S/C10H13N3.ClH/c1-2-13-9-6-4-3-5-8(9)12-10(13)7-11;/h3-6H,2,7,11H2,1H3;1H
• InChIKey: JVICQHDGYGMVNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-ethyl-1H-1,3-benzodiazol-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (1-ethyl-1,3-benzodiazol-2-yl)methanamine hydrochloride
• Synonyms: (1-ethyl-1H-benzimidazol-2-yl)methylamine hydrochloride

Database IDs

• MDL Number: MFCD08445255
• PubChem SID: 164305395
• PubChem CID: 20847956

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4197339
• LogD (pH = 7.4): 0.2692012
• Log P: 1.0389229
• Molar Refractivity: 52.4142 cm^3
• Polarizability: 21.66976 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 1.062

Product Information

• Purity: 95%
• Salt Data: HCl