2-(piperidin-2-yl)acetic acid hydrochloride

• ChemBase ID: 141104
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: C1CCNC(C1)CC(=O)O.Cl
• Canonical SMILES: OC(=O)CC1CCCCN1.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c9-7(10)5-6-3-1-2-4-8-6;/h6,8H,1-5H2,(H,9,10);1H
• InChIKey: DJEVRGSQHJHEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-2-yl)acetic acid hydrochloride
• IUPAC Traditional name: piperidin-2-ylacetic acid hydrochloride
• Synonyms: 2-Piperidineacetic acid hydrochloride; 2-哌啶乙酸 盐酸盐

Database IDs

• CAS Number: 19615-30-6
• MDL Number: MFCD08061346
• PubChem SID: 162235339
• PubChem CID: 12514712

CALCULATED PROPERTIES

• Acid pKa: 3.9294257
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0485919
• LogD (pH = 7.4): -2.0396314
• Log P: -2.039534
• Molar Refractivity: 37.2896 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-186 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1759
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 1759 8/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H14ClNO2

DETAILS

Sigma Aldrich - 691518

Packaging
1 g in glass bottle
Application
Reactant for:
• Enantiopure piperidine based β-amino esters via chemoenzymatic approach1
• Esterification2