2-[2-(2-hydroxyethyl)piperidin-1-yl]acetic acid

• ChemBase ID: 266880
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: N1(CC(=O)O)C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1CC(=O)O
• InChI: InChI=1S/C9H17NO3/c11-6-4-8-3-1-2-5-10(8)7-9(12)13/h8,11H,1-7H2,(H,12,13)
• InChIKey: NHJIJVVHTDGDNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-hydroxyethyl)piperidin-1-yl]acetic acid
• IUPAC Traditional name: [2-(2-hydroxyethyl)piperidin-1-yl]acetic acid
• Synonyms: 2-[2-(2-hydroxyethyl)piperidin-1-yl]acetic acid

Database IDs

• MDL Number: MFCD11124168
• PubChem SID: 164322790
• PubChem CID: 43108575

CALCULATED PROPERTIES

• Acid pKa: 1.801837
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.782261
• LogD (pH = 7.4): -2.7828515
• Log P: -2.7822297
• Molar Refractivity: 49.0426 cm^3
• Polarizability: 19.27312 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.388

Product Information

• Purity: 95%