methyl 1-(4-aminobutyl)piperidine-4-carboxylate dihydrochloride

• ChemBase ID: 241863
• Molecular Formular: C11H24Cl2N2O2
• Molecular Mass: 287.22646
• Monoisotopic Mass: 286.12148338
• SMILES: C(=O)(C1CCN(CC1)CCCCN)OC.Cl.Cl
• Canonical SMILES: NCCCCN1CCC(CC1)C(=O)OC.Cl.Cl
• InChI: InChI=1S/C11H22N2O2.2ClH/c1-15-11(14)10-4-8-13(9-5-10)7-3-2-6-12;;/h10H,2-9,12H2,1H3;2*1H
• InChIKey: VCBXIDKIOJVAPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(4-aminobutyl)piperidine-4-carboxylate dihydrochloride
• IUPAC Traditional name: methyl 1-(4-aminobutyl)piperidine-4-carboxylate dihydrochloride
• Synonyms: methyl 1-(4-aminobutyl)piperidine-4-carboxylate dihydrochloride

Database IDs

• MDL Number: MFCD22565943
• PubChem SID: 164297773
• PubChem CID: 71756894

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.0166717
• LogD (pH = 7.4): -3.9860973
• Log P: 0.18951277
• Molar Refractivity: 60.5989 cm^3
• Polarizability: 24.078953 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -0.23

Product Information

• Purity: 95%