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

• ChemBase ID: 37740
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C1N(CCC(C1)CC(=O)O)C
• Canonical SMILES: CN1CCC(CC1)CC(=O)O
• InChI: InChI=1S/C8H15NO2/c1-9-4-2-7(3-5-9)6-8(10)11/h7H,2-6H2,1H3,(H,10,11)
• InChIKey: KPQGGKCBIODRRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 87647-06-1
• MDL Number: MFCD09055305
• PubChem SID: 161001047
• PubChem CID: 428619

CALCULATED PROPERTIES

• Acid pKa: 4.4707465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3037894
• LogD (pH = 7.4): -2.2792578
• Log P: -2.275568
• Molar Refractivity: 42.9451 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