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

• ChemBase ID: 121180
• Molecular Formular: C9H12Cl3N3
• Molecular Mass: 268.57068
• Monoisotopic Mass: 267.00968044
• SMILES: n1c2c(n(c1)CCN)ccc(c2)Cl.Cl.Cl
• Canonical SMILES: NCCn1cnc2c1ccc(c2)Cl.Cl.Cl
• InChI: InChI=1S/C9H10ClN3.2ClH/c10-7-1-2-9-8(5-7)12-6-13(9)4-3-11;;/h1-2,5-6H,3-4,11H2;2*1H
• InChIKey: HVFZVMIYKAPAAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1H-1,3-benzodiazol-1-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(5-chloro-1,3-benzodiazol-1-yl)ethanamine dihydrochloride
• Synonyms: 2-(5-chloro-1H-benzo[d]imidazol-1-yl)ethanamine dihydrochloride

Database IDs

• PubChem SID: 162215533
• PubChem CID: 71308070

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9261516
• LogD (pH = 7.4): -0.9288956
• Log P: 1.2902409
• Molar Refractivity: 52.6198 cm^3
• Polarizability: 21.639532 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl