2-[ethyl({4-[2-(4-nitrophenyl)diazen-1-yl]phenyl})amino]ethyl 2-methylprop-2-enoate

• ChemBase ID: 151623
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: CCN(CCOC(=O)C(=C)C)c1ccc(cc1)/N=N/c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCN(c1ccc(cc1)/N=N/c1ccc(cc1)[N+](=O)[O-])CCOC(=O)C(=C)C
• InChI: InChI=1S/C20H22N4O4/c1-4-23(13-14-28-20(25)15(2)3)18-9-5-16(6-10-18)21-22-17-7-11-19(12-8-17)24(26)27/h5-12H,2,4,13-14H2,1,3H3
• InChIKey: MHYWMAUCJNDHPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[ethyl({4-[2-(4-nitrophenyl)diazen-1-yl]phenyl})amino]ethyl 2-methylprop-2-enoate
• IUPAC Traditional name: 2-[ethyl({4-[2-(4-nitrophenyl)diazen-1-yl]phenyl})amino]ethyl 2-methylprop-2-enoate
• Synonyms: Disperse Red 1 methacrylate; 分散红 1 甲基丙烯酸酯

Database IDs

• CAS Number: 103553-48-6
• MDL Number: MFCD04040792
• PubChem SID: 24880566; 162245774
• PubChem CID: 5044442

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.919816
• LogD (pH = 7.4): 5.9201713
• Log P: 5.9201756
• Molar Refractivity: 111.3275 cm^3
• Polarizability: 39.832882 Å^3
• Polar Surface Area: 100.08 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 78-83 °C(lit.)
• Absorption Wavelength: λmax 493 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-28
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Linear Formula: O2NC6H4N=NC6H4N(C2H5)CH2CH2OCOC(CH3)=CH2

DETAILS

Sigma Aldrich - 570419

General description
NLO material
Packaging
1 g in glass bottle
250 mg in glass bottle