2-hydroxy-2-(piperidin-4-yl)acetic acid

• ChemBase ID: 282344
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C(=O)(C(C1CCNCC1)O)O
• Canonical SMILES: OC(C(=O)O)C1CCNCC1
• InChI: InChI=1S/C7H13NO3/c9-6(7(10)11)5-1-3-8-4-2-5/h5-6,8-9H,1-4H2,(H,10,11)
• InChIKey: KDBOBQCTMQRDBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(piperidin-4-yl)acetic acid
• IUPAC Traditional name: hydroxy(piperidin-4-yl)acetic acid
• Synonyms: 2-hydroxy-2-(piperidin-4-yl)acetic acid

Database IDs

• MDL Number: MFCD17977216
• PubChem SID: 180667875
• PubChem CID: 50990582

CALCULATED PROPERTIES

• Acid pKa: 3.8002331
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.2028227
• LogD (pH = 7.4): -3.1966727
• Log P: -3.196276
• Molar Refractivity: 39.0656 cm^3
• Polarizability: 15.618866 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.302

Product Information

• Purity: 95%