2-(piperidin-3-yl)acetic acid hydrochloride

• ChemBase ID: 69265
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: C(=O)(CC1CNCCC1)O.Cl
• Canonical SMILES: OC(=O)CC1CCCNC1.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c9-7(10)4-6-2-1-3-8-5-6;/h6,8H,1-5H2,(H,9,10);1H
• InChIKey: IMUCGEDHTPKPBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-3-yl)acetic acid hydrochloride
• IUPAC Traditional name: piperidin-3-ylacetic acid hydrochloride
• Synonyms: 3-Piperidylacetic acid hydrochloride; 2-(piperidin-3-yl)acetic acid hydrochloride

Database IDs

• CAS Number: 71985-81-4
• MDL Number: MFCD02181158
• PubChem SID: 162034992
• PubChem CID: 12514713

CALCULATED PROPERTIES

• Acid pKa: 4.4966946
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3584287
• LogD (pH = 7.4): -2.325308
• Log P: -2.3257992
• Molar Refractivity: 37.5734 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

• Hydrophobicity(logP): -2.233

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%