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

• ChemBase ID: 13455
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: N1(CC(=O)O)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)CC(=O)O
• InChI: InChI=1S/C8H15NO2/c1-7-2-4-9(5-3-7)6-8(10)11/h7H,2-6H2,1H3,(H,10,11)
• InChIKey: AVZSMACEWPTTTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperidin-1-yl)acetic acid
• IUPAC Traditional name: (4-methylpiperidin-1-yl)acetic acid
• Synonyms: (4-methylpiperidin-1-yl)acetic acid; (4-Methyl-piperidin-1-yl)-acetic acid hydrochloride; 2-(4-methylpiperidin-1-yl)acetic acid

Database IDs

• CAS Number: 511237-54-0
• MDL Number: MFCD03725036; MFCD08752796
• PubChem SID: 160976762
• PubChem CID: 3153128

CALCULATED PROPERTIES

• Acid pKa: 1.9755135
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9247236
• LogD (pH = 7.4): -1.9251912
• Log P: -1.9246657
• Molar Refractivity: 42.7633 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): -0.776

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%