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

• ChemBase ID: 275749
• Molecular Formular: C10H15Cl2N3
• Molecular Mass: 248.1522
• Monoisotopic Mass: 247.06430286
• SMILES: c1(nc2c(n1C)cccc2)C(N)C.Cl.Cl
• Canonical SMILES: CC(c1nc2c(n1C)cccc2)N.Cl.Cl
• InChI: InChI=1S/C10H13N3.2ClH/c1-7(11)10-12-8-5-3-4-6-9(8)13(10)2;;/h3-7H,11H2,1-2H3;2*1H
• InChIKey: AQJPOIBKBWGJFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686238
• PubChem SID: 164331659
• PubChem CID: 54593840

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.373322
• LogD (pH = 7.4): 0.27015457
• Log P: 1.2508792
• Molar Refractivity: 52.1595 cm^3
• Polarizability: 21.669691 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.842

Product Information

• Purity: 95%