(3S)-piperidin-3-ol hydrochloride

• ChemBase ID: 68041
• Molecular Formular: C5H12ClNO
• Molecular Mass: 137.60788
• Monoisotopic Mass: 137.06074169
• SMILES: N1C[C@H](CCC1)O.Cl
• Canonical SMILES: O[C@H]1CCCNC1.Cl
• InChI: InChI=1S/C5H11NO.ClH/c7-5-2-1-3-6-4-5;/h5-7H,1-4H2;1H/t5-;/m0./s1
• InChIKey: VLECDMDGMKPUSK-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-piperidin-3-ol hydrochloride
• IUPAC Traditional name: (3S)-piperidin-3-ol hydrochloride
• Synonyms: (S)-3-Hydroxypiperidine hydrochloride; (3S)-(-)-Piperidin-3-ol hydrochloride; (3S)-(-)-3-Hydroxypiperidine hydrochloride; (S)-3-Piperidinol hydrochloride; (S)-3-Hydroxypiperidine hydrochloride; (S)-3-哌啶醇 盐酸盐; (S)-3-羟基哌啶 盐酸盐

Database IDs

• CAS Number: 475058-41-4
• MDL Number: MFCD03426348
• PubChem SID: 162033773; 24858206
• PubChem CID: 16211918

CALCULATED PROPERTIES

• Acid pKa: 14.895534
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.6185102
• LogD (pH = 7.4): -2.7142177
• Log P: -0.41741595
• Molar Refractivity: 28.1969 cm^3
• Polarizability: 11.356206 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -6.5±1.5°, c = 1 in methanol

Safety Information

• Storage Warning: IRRITANT; Irritant/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• 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

Product Information

• Purity: ≥98.0% (TLC); 95+%
• Impurities: ≤2.5% water
• Empirical Formula (Hill Notation): C5H11NO · HCl

DETAILS

Sigma Aldrich - 30169

Packaging
1 g in poly tube
5 g in poly bottle