(3S)-pyrrolidine-3-carboxylic acid

• ChemBase ID: 139532
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C1CNC[C@H]1C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CNCC1
• InChI: InChI=1S/C5H9NO2/c7-5(8)4-1-2-6-3-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
• InChIKey: JAEIBKXSIXOLOL-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S)-pyrrolidine-3-carboxylic acid
• Synonyms: (S)-(+)-Pyrrolidine-3-carboxylic acid; L-beta-Proline; (S)-pyrrolidine-3-carboxylic acid; (S)-β-Proline; (S)-(+)-Pyrrolidine-3-carboxylic acid; (S)-β-脯氨酸; (S)-吡咯烷-3-羧酸

Database IDs

• CAS Number: 59378-87-9; 72580-53-1
• MDL Number: MFCD06738463
• Beilstein Number: 3537293
• PubChem SID: 162233780
• PubChem CID: 1501969

CALCULATED PROPERTIES

• Acid pKa: 3.6427896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.884873
• LogD (pH = 7.4): -2.8800323
• Log P: -2.8800871
• Molar Refractivity: 28.3203 cm^3
• Polarizability: 11.294152 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-191°C
• Optical Rotation: [α]/D 20.0±2.0°, c = 2 in H2O; +18 (c=2 in water)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (NT); 96%; 98%; 98+%
• Empirical Formula (Hill Notation): C5H9NO2

DETAILS

Sigma Aldrich - 670871

Packaging
500 mg in poly bottle