2-(3-methylpiperidin-1-yl)acetic acid

• ChemBase ID: 17530
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: N1(CC(=O)O)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)CC(=O)O
• InChI: InChI=1S/C8H15NO2/c1-7-3-2-4-9(5-7)6-8(10)11/h7H,2-6H2,1H3,(H,10,11)
• InChIKey: FVULGLRBNFRVTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylpiperidin-1-yl)acetic acid
• IUPAC Traditional name: (3-methylpiperidin-1-yl)acetic acid
• Synonyms: (3-Methyl-piperidin-1-yl)-acetic acid; (3-Methylpiperidin-1-yl)acetic acid; (3-methylpiperidin-1-yl)acetic acid

Database IDs

• CAS Number: 883542-90-3
• MDL Number: MFCD07186355
• PubChem SID: 160980837
• PubChem CID: 3163244

CALCULATED PROPERTIES

• Acid pKa: 1.9682469
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8470261
• LogD (pH = 7.4): -1.847286
• Log P: -1.8469636
• Molar Refractivity: 42.6863 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H15NO2

DETAILS

Sigma Aldrich - CBR00247

Other Notes
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Legal Information
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