2-{[4-({4-[bis(2-hydroxyethyl)amino]phenyl}(chloro)(4-chlorophenyl)methyl)phenyl](2-hydroxyethyl)amino}ethan-1-ol

• ChemBase ID: 137449
• Molecular Formular: C27H32Cl2N2O4
• Molecular Mass: 519.45998
• Monoisotopic Mass: 518.17391287
• SMILES: c1cc(ccc1C(c1ccc(cc1)N(CCO)CCO)(c1ccc(cc1)Cl)Cl)N(CCO)CCO
• Canonical SMILES: OCCN(c1ccc(cc1)C(c1ccc(cc1)N(CCO)CCO)(c1ccc(cc1)Cl)Cl)CCO
• InChI: InChI=1S/C27H32Cl2N2O4/c28-24-7-1-21(2-8-24)27(29,22-3-9-25(10-4-22)30(13-17-32)14-18-33)23-5-11-26(12-6-23)31(15-19-34)16-20-35/h1-12,32-35H,13-20H2
• InChIKey: AUXWTORBMDGIMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-({4-[bis(2-hydroxyethyl)amino]phenyl}(chloro)(4-chlorophenyl)methyl)phenyl](2-hydroxyethyl)amino}ethan-1-ol
• IUPAC Traditional name: 2-{[4-({4-[bis(2-hydroxyethyl)amino]phenyl}(chloro)(4-chlorophenyl)methyl)phenyl](2-hydroxyethyl)amino}ethanol
• Synonyms: 4,4′-(α,4-Dichlorobenzylidene)bis[2,2′-(phenylimino)diethanol]; 4,4′-(α,4-二氯亚苄基)双[2,2′-(苯胺)二乙醇]

Database IDs

• CAS Number: 143218-70-6
• MDL Number: MFCD00134362
• PubChem SID: 24863122; 162231711
• PubChem CID: 5007912

CALCULATED PROPERTIES

• Acid pKa: 14.97704
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 4.0526123
• LogD (pH = 7.4): 4.0526934
• Log P: 4.0526943
• Molar Refractivity: 145.1937 cm^3
• Polarizability: 54.53227 Å^3
• Polar Surface Area: 87.4 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 150 °C (dec.)(lit.)
• Absorption Wavelength: λmax 634 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-27-37/39
• 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: 97%
• Linear Formula: ClC6H4C(Cl)[C6H4N(CH2CH2OH)2]2