piperidine-4,4-diol hydrochloride

• ChemBase ID: 123401
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: C1(CCNCC1)(O)O.Cl
• Canonical SMILES: OC1(O)CCNCC1.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c7-5(8)1-3-6-4-2-5;/h6-8H,1-4H2;1H
• InChIKey: BQOLKFJNJCOALF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidine-4,4-diol hydrochloride
• IUPAC Traditional name: piperidine-4,4-diol hydrochloride
• Synonyms: piperidine-4,4-diol hydrochloride; 4,4-Piperidinediol hydrochloride; 4-Piperidone monohydrate hydrochloride; 4,4-Dihydroxypiperidine hydrochloride; 4-Piperidone hydrate hydrochloride; 4-Piperidone hydrochloride monohydrate; 4,4-Piperidinediol hydrochloride; 4,4-哌啶二醇 盐酸盐; 4-哌啶酮单水合物 盐酸盐; 4,4-二羟基哌啶 盐酸盐; 4-哌啶酮水合物 盐酸盐; 4-哌啶酮.盐酸盐一水合物

Database IDs

• CAS Number: 40064-34-4
• EC Number: 254-779-9
• MDL Number: MFCD00012776
• Beilstein Number: 3916558
• PubChem SID: 24887582; 162217754; 24849162
• PubChem CID: 11636836

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

• Melting Point: 94-100°C; 94-96 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (AT); 95+%; 97%; 98%
• Grade: purum
• Salt Data: HCl
• Empirical Formula (Hill Notation): C5H11NO2 · HCl; C5H9NO · HCl · H2O

DETAILS

Sigma Aldrich - 151769

Packaging
10, 50 g in glass bottle