2-(5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 272969
• Molecular Formular: C10H13Cl2N3
• Molecular Mass: 246.13632
• Monoisotopic Mass: 245.04865279
• SMILES: n1c(n(c2c1cc(cc2)Cl)C)CCN.Cl
• Canonical SMILES: NCCc1nc2c(n1C)ccc(c2)Cl.Cl
• InChI: InChI=1S/C10H12ClN3.ClH/c1-14-9-3-2-7(11)6-8(9)13-10(14)4-5-12;/h2-3,6H,4-5,12H2,1H3;1H
• InChIKey: TZMMECBYYWFLKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(5-chloro-1-methyl-1,3-benzodiazol-2-yl)ethanamine hydrochloride
• Synonyms: 2-(5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD18483229
• PubChem SID: 164328879
• PubChem CID: 54592707

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6507865
• LogD (pH = 7.4): -0.67128855
• Log P: 1.5231724
• Molar Refractivity: 57.1698 cm^3
• Polarizability: 23.402473 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.381

Product Information

• Purity: 95%