4-(ethenyloxy)butyl N-(4-{[4-({[4-(ethenyloxy)butoxy]carbonyl}amino)phenyl]methyl}phenyl)carbamate

• ChemBase ID: 137999
• Molecular Formular: C27H34N2O6
• Molecular Mass: 482.56866
• Monoisotopic Mass: 482.24168682
• SMILES: C=COCCCCOC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)OCCCCOC=C
• Canonical SMILES: C=COCCCCOC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)OCCCCOC=C
• InChI: InChI=1S/C27H34N2O6/c1-3-32-17-5-7-19-34-26(30)28-24-13-9-22(10-14-24)21-23-11-15-25(16-12-23)29-27(31)35-20-8-6-18-33-4-2/h3-4,9-16H,1-2,5-8,17-21H2,(H,28,30)(H,29,31)
• InChIKey: JMMWOHABPRLJFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethenyloxy)butyl N-(4-{[4-({[4-(ethenyloxy)butoxy]carbonyl}amino)phenyl]methyl}phenyl)carbamate
• IUPAC Traditional name: 4-(ethenyloxy)butyl N-(4-{[4-({[4-(ethenyloxy)butoxy]carbonyl}amino)phenyl]methyl}phenyl)carbamate
• Synonyms: VEctomer® 4210; Bis[4-(vinyloxy)butyl] (methylenedi-4,1-phenylene)biscarbamate; (亚甲基二-4,1-亚苯基)二氨基甲酸-二[4-(乙烯氧基)丁基]酯

Database IDs

• CAS Number: 196109-16-7
• MDL Number: MFCD01863599
• PubChem SID: 162232258; 24873063
• PubChem CID: 4357341

CALCULATED PROPERTIES

• Acid pKa: 12.832657
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.8490853
• LogD (pH = 7.4): 5.849084
• Log P: 5.8490853
• Molar Refractivity: 137.2598 cm^3
• Polarizability: 52.14691 Å^3
• Polar Surface Area: 95.12 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 96-100 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH2[C6H4NHCO2(CH2)4OCH=CH2]2

DETAILS

Sigma Aldrich - 496529

Legal Information
Product of Morflex, Inc.
VEctomer is a registered trademark of Vertellus Specialties, Inc.