1-aminopropan-2-yl piperidine-4-carboxylate dihydrochloride

• ChemBase ID: 259200
• Molecular Formular: C9H20Cl2N2O2
• Molecular Mass: 259.1733
• Monoisotopic Mass: 258.09018325
• SMILES: C(=O)(OC(CN)C)C1CCNCC1.Cl.Cl
• Canonical SMILES: NCC(OC(=O)C1CCNCC1)C.Cl.Cl
• InChI: InChI=1S/C9H18N2O2.2ClH/c1-7(6-10)13-9(12)8-2-4-11-5-3-8;;/h7-8,11H,2-6,10H2,1H3;2*1H
• InChIKey: SEKPCJUROMDUJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-aminopropan-2-yl piperidine-4-carboxylate dihydrochloride
• IUPAC Traditional name: 1-aminopropan-2-yl piperidine-4-carboxylate dihydrochloride
• Synonyms: 1-aminopropan-2-yl piperidine-4-carboxylate dihydrochloride

Database IDs

• MDL Number: MFCD11857983
• PubChem SID: 164315110
• PubChem CID: 42962517

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.507427
• LogD (pH = 7.4): -4.4243336
• Log P: -0.35428256
• Molar Refractivity: 50.213 cm^3
• Polarizability: 20.40019 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): -0.258

Product Information

• Purity: 95%