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

• ChemBase ID: 144063
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: CN1CCC(=CC(=O)O)CC1
• Canonical SMILES: CN1CCC(=CC(=O)O)CC1
• InChI: InChI=1S/C8H13NO2/c1-9-4-2-7(3-5-9)6-8(10)11/h6H,2-5H2,1H3,(H,10,11)
• InChIKey: FSANUZUEUHEXEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 759457-29-9
• MDL Number: MFCD07643243
• PubChem SID: 162238280
• PubChem CID: 6484196

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

Product Information

• Empirical Formula (Hill Notation): C8H13NO2

DETAILS

Sigma Aldrich - CBR00374

Other Notes
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