1-(2-hydroxyethyl)piperidine-4-carboxylic acid

• ChemBase ID: 57567
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C1CN(CCC1C(=O)O)CCO
• Canonical SMILES: OCCN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C8H15NO3/c10-6-5-9-3-1-7(2-4-9)8(11)12/h7,10H,1-6H2,(H,11,12)
• InChIKey: LZJPEZQINGNPQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-hydroxyethyl)piperidine-4-carboxylic acid
• Synonyms: 1-(2-hydroxyethyl)-4-piperidinecarboxylic acid; 1-(2-Hydroxyethyl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 16665-18-2
• MDL Number: MFCD04107783
• PubChem SID: 162062330
• PubChem CID: 85533

CALCULATED PROPERTIES

• Acid pKa: 4.0511994
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.167309
• LogD (pH = 7.4): -3.1607997
• Log P: -3.1574502
• Molar Refractivity: 44.6623 cm^3
• Polarizability: 17.444298 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false