2-[(2S)-piperidin-2-yl]ethan-1-ol hydrochloride

• ChemBase ID: 69216
• Molecular Formular: C7H16ClNO
• Molecular Mass: 165.66104
• Monoisotopic Mass: 165.09204182
• SMILES: N1[C@@H](CCCC1)CCO.Cl
• Canonical SMILES: OCC[C@@H]1CCCCN1.Cl
• InChI: InChI=1S/C7H15NO.ClH/c9-6-4-7-3-1-2-5-8-7;/h7-9H,1-6H2;1H/t7-;/m0./s1
• InChIKey: LJOCPKDUBFJADK-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-piperidin-2-yl]ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-[(2S)-piperidin-2-yl]ethanol hydrochloride
• Synonyms: (S)-2-(2-Hydroxyethyl)piperidine hydrochloride; (S)-2-(2-Hydroxyethyl)piperidine hydrochloride; (S)-2-Piperidineethanol hydrochloride; (S)-2-(2-羟乙基)哌啶 盐酸盐; (S)-2-哌啶乙醇 盐酸盐

Database IDs

• CAS Number: 786684-21-7
• MDL Number: MFCD09265049
• PubChem SID: 162034944; 24885067
• PubChem CID: 53487138

CALCULATED PROPERTIES

• Acid pKa: 15.924531
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1343083
• LogD (pH = 7.4): -2.4691408
• Log P: 0.08711246
• Molar Refractivity: 37.6633 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 95+%
• Optical Purity: enantiomeric ratio: ≥99.0:1.0 (GC)
• Empirical Formula (Hill Notation): C7H15NO · HCl

DETAILS

Sigma Aldrich - 670170

Packaging
250 mg in poly bottle