2-(2-methylpiperidin-1-yl)-2-oxoacetic acid

• ChemBase ID: 37685
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C(=O)(N1C(C)CCCC1)C(=O)O
• Canonical SMILES: CC1CCCCN1C(=O)C(=O)O
• InChI: InChI=1S/C8H13NO3/c1-6-4-2-3-5-9(6)7(10)8(11)12/h6H,2-5H2,1H3,(H,11,12)
• InChIKey: DUGBUYIJTAXGAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpiperidin-1-yl)-2-oxoacetic acid
• IUPAC Traditional name: (2-methylpiperidin-1-yl)(oxo)acetic acid
• Synonyms: (2-Methylpiperidin-1-yl)(oxo)acetic acid; (2-methyl-1-piperidinyl)(oxo)acetic acid

Database IDs

• CAS Number: 77654-61-6
• MDL Number: MFCD09971294
• PubChem SID: 161000992
• PubChem CID: 16112033

CALCULATED PROPERTIES

• Acid pKa: 3.285173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5985771
• LogD (pH = 7.4): -2.794994
• Log P: 0.6435991
• Molar Refractivity: 42.615 cm^3
• Polarizability: 16.539392 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false