(2S)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 295897
• Molecular Formular: C7H11NO4
• Molecular Mass: 173.16654
• Monoisotopic Mass: 173.06880784
• SMILES: CC(=O)N1CC(C[C@H]1C(=O)O)O
• Canonical SMILES: OC1C[C@H](N(C1)C(=O)C)C(=O)O
• InChI: InChI=1S/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/t5?,6-/m0/s1
• InChIKey: BAPRUDZDYCKSOQ-GDVGLLTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-acetyl-4-hydroxy-L- proline
• Synonyms: Ac-Hyp-OH; N-Acetyl-trans-4-hydroxy-L-proline; N-乙酰-4-羟基脯氨酸

Database IDs

• CAS Number: 33996-33-7
• EC Number: 251-780-6
• MDL Number: MFCD00037339
• Beilstein Number: 84043
• Merck Index: 146903
• PubChem SID: 180681428
• PubChem CID: 2729005

CALCULATED PROPERTIES

• Acid pKa: 3.6909912
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.442408
• LogD (pH = 7.4): -4.943978
• Log P: -1.6348968
• Molar Refractivity: 38.9481 cm^3
• Polarizability: 15.419314 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-133°C
• Optical Rotation: -117 (c=2 in water)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 37/38-41
• Safety Statements: 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H318-H315-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%