1-[(1S)-1-phenylethyl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 150115
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: C[C@@H](c1ccccc1)N1C(=O)C=CC1=O
• Canonical SMILES: C[C@H](N1C(=O)C=CC1=O)c1ccccc1
• InChI: InChI=1S/C12H11NO2/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(13)15/h2-9H,1H3/t9-/m0/s1
• InChIKey: PWZXUQWQRVKGAH-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S)-1-phenylethyl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-[(1S)-1-phenylethyl]pyrrole-2,5-dione
• Synonyms: (S)-(-)-N-(1-Phenylethyl)maleimide; (S)-(-)-N-(1-苯基乙基)马来酰亚胺

Database IDs

• CAS Number: 60925-76-0
• MDL Number: MFCD00674055
• PubChem SID: 24869868; 162244277
• PubChem CID: 6540921

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7288213
• LogD (pH = 7.4): 1.7288213
• Log P: 1.7288213
• Molar Refractivity: 57.2795 cm^3
• Polarizability: 21.6833 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-35 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Optical Rotation: [α]24/D -61°, c = 2 in ethanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H11NO2

DETAILS

Sigma Aldrich - 461563

Packaging
1 g in glass bottle