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

• ChemBase ID: 286272
• Molecular Formular: C9H18ClNO3
• Molecular Mass: 223.69712
• Monoisotopic Mass: 223.09752112
• SMILES: C(=O)(C1(CCOC)CCNCC1)O.Cl
• Canonical SMILES: COCCC1(CCNCC1)C(=O)O.Cl
• InChI: InChI=1S/C9H17NO3.ClH/c1-13-7-4-9(8(11)12)2-5-10-6-3-9;/h10H,2-7H2,1H3,(H,11,12);1H
• InChIKey: ZHRXCUSCUKUNJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602757
• PubChem SID: 180671803
• PubChem CID: 67624891

CALCULATED PROPERTIES

• Acid pKa: 4.251422
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4038255
• LogD (pH = 7.4): -2.3847687
• Log P: -2.384919
• Molar Refractivity: 48.8572 cm^3
• Polarizability: 19.342733 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): -2.497

Product Information

• Purity: 95%