3-(5-methoxy-1H-1,3-benzodiazol-2-yl)propan-1-amine dihydrochloride

• ChemBase ID: 25146
• Molecular Formular: C11H17Cl2N3O
• Molecular Mass: 278.17818
• Monoisotopic Mass: 277.07486754
• SMILES: n1c2c([nH]c1CCCN)ccc(c2)OC.Cl.Cl
• Canonical SMILES: NCCCc1nc2c([nH]1)ccc(c2)OC.Cl.Cl
• InChI: InChI=1S/C11H15N3O.2ClH/c1-15-8-4-5-9-10(7-8)14-11(13-9)3-2-6-12;;/h4-5,7H,2-3,6,12H2,1H3,(H,13,14);2*1H
• InChIKey: YEVVREQNVKOJKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methoxy-1H-1,3-benzodiazol-2-yl)propan-1-amine dihydrochloride
• IUPAC Traditional name: 3-(5-methoxy-1H-1,3-benzodiazol-2-yl)propan-1-amine dihydrochloride
• Synonyms: 3-(5-Methoxy-1H-benzimidazol-2-yl)propan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD09029273
• PubChem SID: 160988453
• PubChem CID: 45357273

CALCULATED PROPERTIES

• Acid pKa: 12.872291
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.173335
• LogD (pH = 7.4): -1.7330942
• Log P: 0.8264416
• Molar Refractivity: 58.6865 cm^3
• Polarizability: 24.14838 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false