2-{[(2,2,2-2H3)ethyl]({4-[2-(4-nitrophenyl)diazen-1-yl]phenyl})amino}ethan-1-ol

• ChemBase ID: 156928
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: CCN(CCO)c1ccc(cc1)/N=N/c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: OCCN(c1ccc(cc1)/N=N/c1ccc(cc1)[N+](=O)[O-])CC
• InChI: InChI=1S/C16H18N4O3/c1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h3-10,21H,2,11-12H2,1H3
• InChIKey: FOQABOMYTOFLPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2,2,2-^2H₃)ethyl]({4-[2-(4-nitrophenyl)diazen-1-yl]phenyl})amino}ethan-1-ol
• IUPAC Traditional name: 2-[(2,2,2-^2H₃)ethyl({4-[2-(4-nitrophenyl)diazen-1-yl]phenyl})amino]ethanol
• Synonyms: 2-{Ethyl-d3-[4-(4-nitro-phenylazo)phenyl]amino}ethanol; N-Ethyl-N-(2-hydroxyethyl)-4-(4-nitrophenylazo)aniline; Disperse Red 1-d3; 2-{乙基-d3-[4-(4-硝基-苯偶氮)苯基]氨基}乙醇; N-乙基-N-(2-羟乙基)-4-(4-硝基苯偶氮)苯胺; 分散红 1-d3

Database IDs

• CAS Number: 947601-97-0
• MDL Number: MFCD09753323
• PubChem SID: 162251065; 24859790
• PubChem CID: 16212082

CALCULATED PROPERTIES

• Acid pKa: 15.579251
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.0935307
• LogD (pH = 7.4): 4.093869
• Log P: 4.0938735
• Molar Refractivity: 93.1712 cm^3
• Polarizability: 32.562202 Å^3
• Polar Surface Area: 94.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C16D3H15N4O3