1-(1H-1,3-benzodiazol-2-yl)piperidin-4-amine dihydrochloride

• ChemBase ID: 268801
• Molecular Formular: C12H18Cl2N4
• Molecular Mass: 289.20412
• Monoisotopic Mass: 288.09085196
• SMILES: c1(nc2c([nH]1)cccc2)N1CCC(CC1)N.Cl.Cl
• Canonical SMILES: NC1CCN(CC1)c1nc2c([nH]1)cccc2.Cl.Cl
• InChI: InChI=1S/C12H16N4.2ClH/c13-9-5-7-16(8-6-9)12-14-10-3-1-2-4-11(10)15-12;;/h1-4,9H,5-8,13H2,(H,14,15);2*1H
• InChIKey: KUJXFHWRHRDCBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-yl)piperidin-4-amine dihydrochloride
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-yl)piperidin-4-amine dihydrochloride
• Synonyms: 1-(1H-1,3-benzodiazol-2-yl)piperidin-4-amine dihydrochloride

Database IDs

• MDL Number: MFCD16817434
• PubChem SID: 164324711
• PubChem CID: 50988407

CALCULATED PROPERTIES

• Acid pKa: 12.302394
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4237902
• LogD (pH = 7.4): -1.2448092
• Log P: 1.2629757
• Molar Refractivity: 64.2522 cm^3
• Polarizability: 25.81292 Å^3
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.965

Product Information

• Purity: 95%