2-(piperidin-4-yloxy)acetic acid hydrochloride

• ChemBase ID: 55834
• Molecular Formular: C7H14ClNO3
• Molecular Mass: 195.64396
• Monoisotopic Mass: 195.06622099
• SMILES: C1NCCC(C1)OCC(=O)O.Cl
• Canonical SMILES: OC(=O)COC1CCNCC1.Cl
• InChI: InChI=1S/C7H13NO3.ClH/c9-7(10)5-11-6-1-3-8-4-2-6;/h6,8H,1-5H2,(H,9,10);1H
• InChIKey: CKZMPJRVAMCLER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yloxy)acetic acid hydrochloride
• IUPAC Traditional name: (piperidin-4-yloxy)acetic acid hydrochloride
• Synonyms: (Piperidin-4-yloxy)acetic acid hydrochloride; 2-(piperidin-4-yloxy)acetic acid hydrochloride

Database IDs

• CAS Number: 146117-93-3
• MDL Number: MFCD11858443
• PubChem SID: 162060597
• PubChem CID: 54758976

CALCULATED PROPERTIES

• Acid pKa: 3.852315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2331352
• LogD (pH = 7.4): -3.2261539
• Log P: -3.2257428
• Molar Refractivity: 39.2535 cm^3
• Polarizability: 15.687127 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.049

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%