(2S)-4-oxopyrrolidine-2-carboxylic acid hydrobromide

• ChemBase ID: 52592
• Molecular Formular: C5H8BrNO3
• Molecular Mass: 210.02592
• Monoisotopic Mass: 208.96875512
• SMILES: C1(=O)C[C@H](NC1)C(=O)O.Br
• Canonical SMILES: O=C1CN[C@@H](C1)C(=O)O.Br
• InChI: InChI=1S/C5H7NO3.BrH/c7-3-1-4(5(8)9)6-2-3;/h4,6H,1-2H2,(H,8,9);1H/t4-;/m0./s1
• InChIKey: SFSROLZHCPCODJ-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-oxopyrrolidine-2-carboxylic acid hydrobromide
• IUPAC Traditional name: 4-oxoproline hydrobromide
• Synonyms: 4-Keto-L-proline hydrobromide; (S)-4-Oxopyrrolidine-2-carboxylic acid hydrobromide; 4-Oxo-L-proline hydrobromide

Database IDs

• CAS Number: 75776-67-9
• MDL Number: MFCD12024572
• PubChem SID: 162057355
• PubChem CID: 12773661

CALCULATED PROPERTIES

• Acid pKa: 2.4809406
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1333897
• LogD (pH = 7.4): -3.7075317
• Log P: -3.1207683
• Molar Refractivity: 28.2993 cm^3
• Polarizability: 11.45213 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-140 °C; 134-140°C
• Optical Rotation: [α]22/D -32.0°, c = 0.5 in methanol; -32 (c=0.5 in methanol)

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Storage Temperature: 2-8°C

Product Information

• Purity: 85%; 90+%; 95%
• Empirical Formula (Hill Notation): C5H8NO3Br

DETAILS

Sigma Aldrich - 710962

包装
1 g in glass bottle