methyl 1-(3-aminopropyl)piperidine-4-carboxylate dihydrochloride

• ChemBase ID: 273745
• Molecular Formular: C10H22Cl2N2O2
• Molecular Mass: 273.19988
• Monoisotopic Mass: 272.10583331
• SMILES: C(=O)(C1CCN(CC1)CCCN)OC.Cl.Cl
• Canonical SMILES: NCCCN1CCC(CC1)C(=O)OC.Cl.Cl
• InChI: InChI=1S/C10H20N2O2.2ClH/c1-14-10(13)9-3-7-12(8-4-9)6-2-5-11;;/h9H,2-8,11H2,1H3;2*1H
• InChIKey: IZOBOWZVXWXLCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(3-aminopropyl)piperidine-4-carboxylate dihydrochloride
• IUPAC Traditional name: methyl 1-(3-aminopropyl)piperidine-4-carboxylate dihydrochloride
• Synonyms: methyl 1-(3-aminopropyl)piperidine-4-carboxylate dihydrochloride

Database IDs

• MDL Number: MFCD18785551
• PubChem SID: 164329655
• PubChem CID: 54592919

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.583863
• LogD (pH = 7.4): -3.4302506
• Log P: -0.3278499
• Molar Refractivity: 55.9543 cm^3
• Polarizability: 22.239014 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -0.173

Product Information

• Purity: 95%