4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 34792
• Molecular Formular: C5H9NO3
• Molecular Mass: 131.12986
• Monoisotopic Mass: 131.05824315
• SMILES: N1C(C(=O)O)CC(C1)O
• Canonical SMILES: OC1CNC(C1)C(=O)O
• InChI: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)
• InChIKey: PMMYEEVYMWASQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 4-hydroxyproline
• Synonyms: (2S,4R)-4-Hydroxypyrrolidine-2-carboxylic acid; 4-hydroxypyrrolidine-2-carboxylic acid; trans-4-Hydroxy-L-proline

Database IDs

• CAS Number: 51-35-4
• MDL Number: MFCD00064320; MFCD00066718
• PubChem SID: 160998099
• PubChem CID: 825

CALCULATED PROPERTIES

• Acid pKa: 1.641382
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.7163465
• LogD (pH = 7.4): -3.7165344
• Log P: -3.7163188
• Molar Refractivity: 29.3822 cm^3
• Polarizability: 11.9828205 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): -1.906

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%

DETAILS

InterBioScreen - BB_SC-9426

L-isomer