2-amino-3-(piperidin-1-yl)propanoic acid dihydrochloride

• ChemBase ID: 243847
• Molecular Formular: C8H18Cl2N2O2
• Molecular Mass: 245.14672
• Monoisotopic Mass: 244.07453319
• SMILES: C(C(=O)O)(CN1CCCCC1)N.Cl.Cl
• Canonical SMILES: NC(C(=O)O)CN1CCCCC1.Cl.Cl
• InChI: InChI=1S/C8H16N2O2.2ClH/c9-7(8(11)12)6-10-4-2-1-3-5-10;;/h7H,1-6,9H2,(H,11,12);2*1H
• InChIKey: OEKHEURLQQPTND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(piperidin-1-yl)propanoic acid dihydrochloride
• IUPAC Traditional name: 2-amino-3-(piperidin-1-yl)propanoic acid dihydrochloride
• Synonyms: 2-amino-3-(piperidin-1-yl)propanoic acid dihydrochloride

Database IDs

• MDL Number: MFCD22628388
• PubChem SID: 164299757
• PubChem CID: 71757356

CALCULATED PROPERTIES

• Acid pKa: 1.9321551
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8972762
• LogD (pH = 7.4): -2.7078497
• Log P: -2.7111127
• Molar Refractivity: 45.9098 cm^3
• Polarizability: 18.314745 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -0.982

Product Information

• Purity: 95%