1-(2-methoxyethyl)piperidine-4-carboxylic acid hydrochloride

• ChemBase ID: 15718
• Molecular Formular: C9H18ClNO3
• Molecular Mass: 223.69712
• Monoisotopic Mass: 223.09752112
• SMILES: C(N1CCC(CC1)C(=O)O)COC.Cl
• Canonical SMILES: COCCN1CCC(CC1)C(=O)O.Cl
• InChI: InChI=1S/C9H17NO3.ClH/c1-13-7-6-10-4-2-8(3-5-10)9(11)12;/h8H,2-7H2,1H3,(H,11,12);1H
• InChIKey: ZYFWOAPOALIEQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)piperidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(2-methoxyethyl)piperidine-4-carboxylic acid hydrochloride
• Synonyms: 1-(2-Methoxyethyl)piperidine-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD06800922
• PubChem SID: 160979025
• PubChem CID: 45075032

CALCULATED PROPERTIES

• Acid pKa: 4.1332474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5264955
• LogD (pH = 7.4): -2.516934
• Log P: -2.5139558
• Molar Refractivity: 49.4135 cm^3
• Polarizability: 19.342733 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false