N-[(3S)-pyrrolidin-3-yl]acetamide

• ChemBase ID: 89118
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: N1C[C@H](CC1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CNCC1
• InChI: InChI=1S/C6H12N2O/c1-5(9)8-6-2-3-7-4-6/h6-7H,2-4H2,1H3,(H,8,9)/t6-/m0/s1
• InChIKey: HDCCJUCOIKLZNM-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S)-pyrrolidin-3-yl]acetamide
• Synonyms: (3S)-(-)-3-Acetamidopyrrolidine; (+)-N-[(3R)-Pyrrolidin-3-yl]acetamide; (3R)-(+)-3-Acetamidopyrrolidine; (3S)-(-)-3-ACETAMIDOPYRROLIDINE; (3S)-(-)-3-乙酰氨基吡咯烷

Database IDs

• CAS Number: 114636-31-6; 131900-62-4
• MDL Number: MFCD00082729; MFCD00082748
• Beilstein Number: 4904139
• PubChem SID: 162076002
• PubChem CID: 7021471

CALCULATED PROPERTIES

• Acid pKa: 16.032026
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.4556684
• LogD (pH = 7.4): -4.0346265
• Log P: -1.2228138
• Molar Refractivity: 34.6536 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-57°C; 56-58°C
• Boiling Point: 70-72°C/40mm; 70-72°C/40mm
• Optical Rotation: -46.5 (c=1 in ethanol)

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3259
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%