1-heptyl-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 134369
• Molecular Formular: C12H23NO3
• Molecular Mass: 229.31592
• Monoisotopic Mass: 229.1677936
• SMILES: CCCCCCCN1CC(CC1C(=O)O)O
• Canonical SMILES: CCCCCCCN1CC(CC1C(=O)O)O
• InChI: InChI=1S/C12H23NO3/c1-2-3-4-5-6-7-13-9-10(14)8-11(13)12(15)16/h10-11,14H,2-9H2,1H3,(H,15,16)
• InChIKey: QWMDYNIEGNYUSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-heptyl-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-heptyl-4-hydroxypyrrolidine-2-carboxylic acid
• Synonyms: N-Heptyl-L-hydroxyproline

Database IDs

• CAS Number: 76666-35-8
• MDL Number: MFCD00038442
• PubChem SID: 162228645; 24895422
• PubChem CID: 3525113

CALCULATED PROPERTIES

• Acid pKa: 1.7426072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9346715
• LogD (pH = 7.4): -0.93532014
• Log P: -0.93464804
• Molar Refractivity: 62.3535 cm^3
• Polarizability: 24.773468 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - H1010

Application
HPLC stationary phase for resolution of α-amino acids.