piperidine-4,4-diol hydrate hydrochloride

• ChemBase ID: 176782
• Molecular Formular: C5H14ClNO3
• Molecular Mass: 171.62256
• Monoisotopic Mass: 171.06622099
• SMILES: N1CCC(CC1)(O)O.Cl.O
• Canonical SMILES: OC1(O)CCNCC1.O.Cl
• InChI: InChI=1S/C5H11NO2.ClH.H2O/c7-5(8)1-3-6-4-2-5;;/h6-8H,1-4H2;1H;1H2
• InChIKey: GKVBMCPMWNJNRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidine-4,4-diol hydrate hydrochloride
• IUPAC Traditional name: piperidine-4,4-diol hydrate hydrochloride
• Synonyms: 4-Piperidone Hydrate Hydrochloride; 4,4-Dihydroxypiperidine Hydrochloride; 4,4-Piperidinediol Hydrochloride; 4-Piperidone Monohydrate Hydrochloride

Database IDs

• CAS Number: 40064-34-4
• PubChem SID: 164232692
• PubChem CID: 71751692

CALCULATED PROPERTIES

• Acid pKa: 11.959638
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.7245724
• LogD (pH = 7.4): -2.3294382
• Log P: -0.6438162
• Molar Refractivity: 29.0578 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

• Solubility: Water
• Apperance: White Crystalline Solid