(2S)-1-formylpyrrolidine-2-carboxylic acid

• ChemBase ID: 143101
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: C1C[C@H](N(C1)C=O)C(=O)O
• Canonical SMILES: O=CN1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C6H9NO3/c8-4-7-3-1-2-5(7)6(9)10/h4-5H,1-3H2,(H,9,10)/t5-/m0/s1
• InChIKey: DHDRGOURKDLAOT-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-formylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-formylpyrrolidine-2-carboxylic acid
• Synonyms: (S)-1-Formyl-2-pyrrolidinecarboxylic acid; N-Formyl-L-proline; (S)-1-甲酰-2-吡咯烷羧酸; N-甲酰基-L-脯氨酸

Database IDs

• CAS Number: 13200-83-4
• EC Number: 236-165-2
• MDL Number: MFCD00037321
• Beilstein Number: 472437
• PubChem SID: 162237323
• PubChem CID: 12461843

CALCULATED PROPERTIES

• Acid pKa: 3.7670455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2699378
• LogD (pH = 7.4): -3.8131094
• Log P: -0.53589785
• Molar Refractivity: 33.1397 cm^3
• Polarizability: 12.907137 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: ≥97% (TLC)
• Compostion: carbon, 49.3-51.3%; nitrogen, 9.4-10.1%
• Empirical Formula (Hill Notation): C6H9NO3

DETAILS

Sigma Aldrich - 728071

Packaging
1 g in glass bottle