2-(piperidin-1-yl)acetic acid hydrochloride

• ChemBase ID: 13890
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: C1CCCN(C1)CC(=O)O.Cl
• Canonical SMILES: OC(=O)CN1CCCCC1.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c9-7(10)6-8-4-2-1-3-5-8;/h1-6H2,(H,9,10);1H
• InChIKey: WKVJGLBBPPFCGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)acetic acid hydrochloride
• IUPAC Traditional name: piperidinoacetic acid hydrochloride
• Synonyms: 2-(piperidin-1-yl)acetic acid hydrochloride; Piperidin-1-yl-acetic acid hydrochloride; 1-(Carboxymethyl)piperidine hydrochloride; (Piperidin-1-yl)acetic acid hydrochloride

Database IDs

• CAS Number: 3235-68-5
• MDL Number: MFCD01701566
• PubChem SID: 160977197
• PubChem CID: 201096

CALCULATED PROPERTIES

• Acid pKa: 1.8857068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.211753
• LogD (pH = 7.4): -2.2123144
• Log P: -2.211711
• Molar Refractivity: 38.2147 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.295

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl