2-(piperidin-4-yl)acetic acid

• ChemBase ID: 92384
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: N1CCC(CC1)CC(=O)O
• Canonical SMILES: OC(=O)CC1CCNCC1
• InChI: InChI=1S/C7H13NO2/c9-7(10)5-6-1-3-8-4-2-6/h6,8H,1-5H2,(H,9,10)
• InChIKey: YFNOTMRKVGZZNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yl)acetic acid
• IUPAC Traditional name: piperidin-4-ylacetic acid
• Synonyms: 4-piperidinylacetic acid; Piperidin-4-ylacetic acid

Database IDs

• CAS Number: 51052-78-9
• MDL Number: MFCD02093097
• PubChem SID: 162079082
• PubChem CID: 1512594

CALCULATED PROPERTIES

• Acid pKa: 4.529456
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4388142
• LogD (pH = 7.4): -2.4033859
• Log P: -2.4038553
• Molar Refractivity: 37.6504 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%