(1R,7S)-4-(2-ethylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

• ChemBase ID: 158147
• Molecular Formular: C17H25NO2
• Molecular Mass: 275.3859
• Monoisotopic Mass: 275.18852905
• SMILES: CCCCC(CC)CN1C(=O)C2[C@@H]3C[C@H](C2C1=O)C=C3
• Canonical SMILES: CCCCC(CN1C(=O)C2C(C1=O)[C@@H]1C[C@H]2C=C1)CC
• InChI: InChI=1S/C17H25NO2/c1-3-5-6-11(4-2)10-18-16(19)14-12-7-8-13(9-12)15(14)17(18)20/h7-8,11-15H,3-6,9-10H2,1-2H3/t11?,12-,13+,14?,15?
• InChIKey: WLLGXSLBOPFWQV-OTHKPKEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-4-(2-ethylhexyl)-4-azatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• IUPAC Traditional name: (1R,7S)-4-(2-ethylhexyl)-4-azatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• Synonyms: N-(2-Ethylhexyl)-5-norbornene-2,3-dicarboximide; MGK 264; N-(2-乙基己基)-5-降冰片烯-2,3-二甲酰亚胺; 增效胺

Database IDs

• CAS Number: 113-48-4
• EC Number: 204-029-1
• MDL Number: MFCD00072467
• PubChem SID: 24862246; 162252283; 24899314
• PubChem CID: 25141463

CALCULATED PROPERTIES

• Acid pKa: 19.42667
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0679884
• LogD (pH = 7.4): 3.0679884
• Log P: 3.0679884
• Molar Refractivity: 79.6857 cm^3
• Polarizability: 30.891981 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 177 °C; 350.6 °F; 351 °F

Safety Information

• RTECS: RB8575000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21
• Safety Statements: 36/37
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H311
• GHS Precautionary statements: P280-P312
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard
• Packaging: ampule of 250 mg
• Description: technical mixture of isomers
• Empirical Formula (Hill Notation): C17H25NO2

DETAILS

Sigma Aldrich - 36168

Legal Information
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