(3S,4R)-piperidine-3,4-diol hydrochloride

• ChemBase ID: 240875
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: [C@H]1([C@@H](CCNC1)O)O.Cl
• Canonical SMILES: O[C@H]1CNCC[C@H]1O.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c7-4-1-2-6-3-5(4)8;/h4-8H,1-3H2;1H/t4-,5+;/m1./s1
• InChIKey: DGTFLCBNCAMFON-JBUOLDKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-piperidine-3,4-diol hydrochloride
• IUPAC Traditional name: (3S,4R)-piperidine-3,4-diol hydrochloride
• Synonyms: (3S,4R)-piperidine-3,4-diol hydrochloride

Database IDs

• MDL Number: MFCD22392228
• PubChem SID: 164296785
• PubChem CID: 71756646

CALCULATED PROPERTIES

• Acid pKa: 13.665961
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.6538935
• LogD (pH = 7.4): -3.2758853
• 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: 249 - 251°C
• Hydrophobicity(logP): -1.602

Product Information

• Purity: 95%