benzyl 2,3-dihydro-1H-pyrrole-1-carboxylate

• ChemBase ID: 136661
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c1ccc(cc1)COC(=O)N1CCC=C1
• Canonical SMILES: O=C(N1CCC=C1)OCc1ccccc1
• InChI: InChI=1S/C12H13NO2/c14-12(13-8-4-5-9-13)15-10-11-6-2-1-3-7-11/h1-4,6-8H,5,9-10H2
• InChIKey: ZNLOEFQSAKKFGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2,3-dihydro-1H-pyrrole-1-carboxylate
• IUPAC Traditional name: benzyl 2,3-dihydropyrrole-1-carboxylate
• Synonyms: 1-Benzyloxycarbonyl-2,3-dihydropyrrole; N-Benzyloxycarbonyl-2-pyrroline; N-Benzyloxycarbonyl-2,3-dihydropyrrole

Database IDs

• CAS Number: 68471-57-8
• MDL Number: MFCD20484343
• PubChem SID: 162230931
• PubChem CID: 11074472

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1786046
• LogD (pH = 7.4): 2.1786046
• Log P: 2.1786046
• Molar Refractivity: 58.1296 cm^3
• Polarizability: 22.300976 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.151 g/mL at 25 °C
• Refractive Index: n20/D 1.554

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H13NO2

DETAILS

Sigma Aldrich - 740012

包装
1 g in glass bottle