2-(1-methylpiperidin-4-ylidene)acetic acid hydrochloride

• ChemBase ID: 248971
• Molecular Formular: C8H14ClNO2
• Molecular Mass: 191.65526
• Monoisotopic Mass: 191.07130637
• SMILES: C(=C1CCN(CC1)C)C(=O)O.Cl
• Canonical SMILES: CN1CCC(=CC(=O)O)CC1.Cl
• InChI: InChI=1S/C8H13NO2.ClH/c1-9-4-2-7(3-5-9)6-8(10)11;/h6H,2-5H2,1H3,(H,10,11);1H
• InChIKey: VQSGTIIUBKWDJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methylpiperidin-4-ylidene)acetic acid hydrochloride
• IUPAC Traditional name: (1-methylpiperidin-4-ylidene)acetic acid hydrochloride
• Synonyms: 2-(1-methylpiperidin-4-ylidene)acetic acid hydrochloride

Database IDs

• PubChem SID: 164304881
• PubChem CID: 71758626

CALCULATED PROPERTIES

• Acid pKa: 4.526099
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2911456
• LogD (pH = 7.4): -2.3160348
• Log P: -2.2680078
• Molar Refractivity: 43.7718 cm^3
• Polarizability: 16.539894 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): -1.771

Product Information

• Purity: 95%