2-(piperidin-1-yl)acetic acid

• ChemBase ID: 18665
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: N1(CC(=O)O)CCCCC1
• Canonical SMILES: OC(=O)CN1CCCCC1
• InChI: InChI=1S/C7H13NO2/c9-7(10)6-8-4-2-1-3-5-8/h1-6H2,(H,9,10)
• InChIKey: VRDBIJCCXDEZJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)acetic acid
• IUPAC Traditional name: piperidinoacetic acid
• Synonyms: 1-piperidinylacetic acid; Piperidin-1-yl-acetic acid; piperidin-1-ylacetic acid; 2-(Piperidin-1-yl)acetic acid

Database IDs

• CAS Number: 478920-86-4; 3235-67-4; 14593-04-5
• MDL Number: MFCD00461042
• PubChem SID: 160981972
• PubChem CID: 201097

CALCULATED PROPERTIES

• Acid pKa: 1.8857068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.211753
• LogD (pH = 7.4): -2.2123144
• Log P: -2.211711
• Molar Refractivity: 38.2147 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.646

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 96%; 98%