benzyl 3-aminopyrrolidine-1-carboxylate

• ChemBase ID: 296573
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: c1ccc(cc1)COC(=O)N1CCC(C1)N
• Canonical SMILES: NC1CCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C12H16N2O2/c13-11-6-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11H,6-9,13H2
• InChIKey: FPXJNSKAXZNWMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-aminopyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-aminopyrrolidine-1-carboxylate
• Synonyms: 1-Cbz-3-aminopyrrolidine; 1-Benzyloxycarbonyl-3-aminopyrrolidine; (±)-3-Amino-1-(benzyloxycarbonyl)pyrrolidine; 3-Amino-pyrrolidine-1-carboxylic acid benzyl ester; 1-苄氧羰基-3-氨基吡咯烷

Database IDs

• CAS Number: 185057-50-5
• MDL Number: MFCD03001673
• PubChem SID: 180682104
• PubChem CID: 2756614

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0626266
• LogD (pH = 7.4): -1.0303353
• Log P: 0.91204613
• Molar Refractivity: 61.0119 cm^3
• Polarizability: 24.070395 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5485

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 23-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%