[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methyl prop-2-enoate

• ChemBase ID: 144711
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: C=CC(=O)OC[C@@H]1CCCN1c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: C=CC(=O)OC[C@@H]1CCCN1c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H16N2O4/c1-2-14(17)20-10-13-4-3-9-15(13)11-5-7-12(8-6-11)16(18)19/h2,5-8,13H,1,3-4,9-10H2/t13-/m0/s1
• InChIKey: HCVPUFHAWIINEQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methyl prop-2-enoate
• IUPAC Traditional name: [(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methyl prop-2-enoate
• Synonyms: NPP acrylate; [(S)-(-)-1-(4-Nitrophenyl)-2-pyrrolidinemethyl]acrylate; NPP 丙烯酸酯; [(S)-(-)-1-(4-硝基苯基)-2-吡咯烷甲基]丙烯酸酯

Database IDs

• CAS Number: 152100-45-3
• MDL Number: MFCD03427203
• PubChem SID: 24879778; 162238923
• PubChem CID: 16217174

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.227488
• LogD (pH = 7.4): 3.227488
• Log P: 3.227488
• Molar Refractivity: 75.114 cm^3
• Polarizability: 27.892252 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-48 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Optical Rotation: [α]20/D -46.0°, c = 1% in methanol

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38-51/53
• Safety Statements: 26-28-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H411
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Contains: 500 ppm TBC as inhibitor
• Empirical Formula (Hill Notation): C14H16N2O4

DETAILS

Sigma Aldrich - 558850

General description
NLO monomer
Packaging
1 g in glass bottle