2-({4-[bis(2-hydroxyethyl)amino]-2-nitrophenyl}amino)ethan-1-ol

• ChemBase ID: 150277
• Molecular Formular: C12H19N3O5
• Molecular Mass: 285.29636
• Monoisotopic Mass: 285.13247072
• SMILES: c1cc(c(cc1N(CCO)CCO)[N+](=O)[O-])NCCO
• Canonical SMILES: OCCNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO
• InChI: InChI=1S/C12H19N3O5/c16-6-3-13-11-2-1-10(9-12(11)15(19)20)14(4-7-17)5-8-18/h1-2,9,13,16-18H,3-8H2
• InChIKey: MIWUTEVJIISHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[bis(2-hydroxyethyl)amino]-2-nitrophenyl}amino)ethan-1-ol
• IUPAC Traditional name: HC blue NO. 2
• Synonyms: 2,2'-((4-((2-Hydroxyethyl)amino)-3-nitrophenyl)azanediyl)diethanol; 2,2′-[4-(2-Hydroxyethylamino)-3-nitrophenylimino]diethanol; 3-硝基-4-羟乙氨基-N,N-二羟乙基苯胺

Database IDs

• CAS Number: 33229-34-4
• EC Number: 251-410-3
• MDL Number: MFCD00071762
• PubChem SID: 24866251; 162244438
• PubChem CID: 36383

CALCULATED PROPERTIES

• Acid pKa: 14.03654
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.07372713
• LogD (pH = 7.4): 0.07374571
• Log P: 0.07374596
• Molar Refractivity: 75.8778 cm^3
• Polarizability: 27.499609 Å^3
• Polar Surface Area: 119.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-111 °C(lit.)

Safety Information

• RTECS: KL2880000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Linear Formula: HOCH2CH2NHC6H3(NO2)N(CH2CH2OH)2

DETAILS

Sigma Aldrich - 418943

Packaging
10 g in glass bottle