2,5-dihydro-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 90889
• Molecular Formular: C5H7NO2
• Molecular Mass: 113.11458
• Monoisotopic Mass: 113.04767847
• SMILES: N1C(C=CC1)C(=O)O
• Canonical SMILES: OC(=O)C1NCC=C1
• InChI: InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)
• InChIKey: OMGHIGVFLOPEHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dihydro-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 2,5-dihydro-1H-pyrrole-2-carboxylic acid
• Synonyms: 3,4-Dehydro-DL-proline; 2,5-Dihydro-1H-pyrrole-2-carboxylic acid 97%; (±)-2,5-Dihydro-1H-pyrrole-2-carboxylic acid; (±)-3-Pyrroline-2-carboxylic acid; 3,4-Dehydro-DL-proline; (±)-2,5-二氢-1H-吡咯-2-羧酸; (±)-3-吡咯啉-2-羧酸; 3,4-脱氢-DL-脯氨酸

Database IDs

• CAS Number: 3395-35-5
• EC Number: 222-243-3
• MDL Number: MFCD00005214
• Beilstein Number: 471693
• PubChem SID: 162077598; 24858704; 24888566
• PubChem CID: 97858

CALCULATED PROPERTIES

• Acid pKa: 1.7623979
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6187618
• LogD (pH = 7.4): -2.6189113
• Log P: -2.6187227
• Molar Refractivity: 28.8729 cm^3
• Polarizability: 11.044176 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 °C (dec.)(lit.); 245(dec.)°C; 245-250 °C (dec.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (T); 98%
• Empirical Formula (Hill Notation): C5H7NO2

DETAILS

Sigma Aldrich - 862126

Packaging
100 mg in glass bottle

Sigma Aldrich - 30900

Other Notes
Literature see 30890 3,4-Dehydro-L-proline1