benzyl 3-oxopyrrolidine-1-carboxylate

• ChemBase ID: 63297
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: N1(CCC(=O)C1)C(=O)OCc1ccccc1
• Canonical SMILES: O=C1CCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C12H13NO3/c14-11-6-7-13(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5H,6-9H2
• InChIKey: LMHWEUQNJRXMCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-oxopyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-oxopyrrolidine-1-carboxylate
• Synonyms: 1-Cbz-3-pyrrolidinone; Benzyl 3-oxopyrrolidine-1-carboxylate; 1-Benzyloxycarbonyl-3-pyrrolidinone; Benzyl 3-oxopyrrolidine-1-carboxylate; 1-[(Benzyloxy)carbonyl]-3-oxopyrrolidine; Pyrrolidin-3-one, N-CBZ protected; 1-Z-3-Pyrrolidinone; 1-Benzyloxycarbonyl-3-pyrrolidinone; 3-Oxo-pyrrolidine-1-carboxylic acid benzyl ester; 3-Oxopyrrolidine-1-carboxylic acid benzyl ester; N-Benzyloxycarbonyl-3-pyrrolidinone; 1-Z-3-Pyrrolidinone; 1-Carbobenzyloxy-3-pyrrolidinone; 1-Cbz-3-pyrrolidinone; 3-Oxo-1-pyrrolidinecarboxylic acid, phenylmethyl ester; 1-Cbz-3-吡咯烷酮; 3-氧代-1-吡咯烷羧酸，苯基甲基酯; 3-氧代吡咯烷-1-羧酸苄酯; N-苄氧羰基-3-吡咯烷酮; N-Cbz-3-吡咯烷酮

Database IDs

• CAS Number: 130312-02-6
• EC Number: 200-838-9
• MDL Number: MFCD03001711
• PubChem SID: 24884510; 162029036
• PubChem CID: 561203

CALCULATED PROPERTIES

• Acid pKa: 18.092588
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5067786
• LogD (pH = 7.4): 1.5067786
• Log P: 1.5067786
• Molar Refractivity: 58.2715 cm^3
• Polarizability: 22.634409 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110°C
• Flash Point: >110 °C; >110°C; >230 °F
• Density: 1.1897 g/mL at 25 °C; 1.897
• Refractive Index: 1.5410; n20/D 1.5410

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 40
• Safety Statements: 23-24/25-36/37; 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H351
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501; P281

Product Information

• Purity: >95%; 95%; 96%; 98%
• Impurities: (4% DCM); 4% DCM detected in first lot
• Empirical Formula (Hill Notation): C12H13NO3

DETAILS

Sigma Aldrich - 661201

Packaging
1, 5 g in glass bottle