(3R,5S)-piperidine-3,5-diol hydrochloride

• ChemBase ID: 285507
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: N1C[C@H](C[C@H](C1)O)O.Cl
• Canonical SMILES: O[C@@H]1CNC[C@@H](C1)O.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c7-4-1-5(8)3-6-2-4;/h4-8H,1-3H2;1H/t4-,5+
• InChIKey: JLMQNKGWCODIJN-JEVYUYNZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-piperidine-3,5-diol hydrochloride
• IUPAC Traditional name: (3R,5S)-piperidine-3,5-diol hydrochloride
• Synonyms: cis-piperidine-3,5-diol hydrochloride

Database IDs

• MDL Number: MFCD21602531
• PubChem SID: 180671038
• PubChem CID: 73994690

CALCULATED PROPERTIES

• Acid pKa: 14.510032
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.6595774
• LogD (pH = 7.4): -3.294375
• Log P: -1.5651135
• Molar Refractivity: 29.5148 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): -1.014

Product Information

• Purity: 95%