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Iscotrizinol

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Name

Iscotrizinol

EINECS N/A
CAS No. 154702-15-5 Density 1.152 g/cm3
PSA 156.46000 LogP 10.98700
Solubility 5μg/L at 20℃ Melting Point N/A
Formula C44H59N7O5 Boiling Point 241-893℃[at 101 325 Pa]
Molecular Weight 765.98 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 154702-15-5 (DIETHYLHEXYL BUTAMIDO TRIAZONE) Hazard Symbols N/A
Synonyms

Benzoicacid, 4,4'-[[6-[[4-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]amino]-1,3,5-triazine-2,4-diyl]diimino]bis-,bis(2-ethylhexyl) ester (9CI);Diethylhexyl butamido triazone;Dioctylbutamidotriazone;Benzoic acid,4,4'-[[6-[[4-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]amino]-1,3,5-triazine-2,4-diyl]diimino]bis-,1,1'-bis(2-ethylhexyl) ester;Uvasorb HEB;Iscotrizinol [USAN];

 

Iscotrizinol Specification

The Iscotrizinol, with the CAS registry number 154702-15-5, is also known as Benzoic acid,4,4'-[[6-[[4-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]amino]-1,3,5-triazine-2,4-diyl]diimino]bis-,1,1'-bis(2-ethylhexyl) ester. This chemical's molecular formula is C44H59N7O5 and molecular weight is 765.98. What's more, its IUPAC name is 2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate. Its classification code is Sunscreen. It is an organic compound used in sunscreens to absorb UVA and UVB radiation. It is marketed as Uvasorb HEB by 3V Sigma.

Physical properties of Iscotrizinol are: (1)ACD/LogP: 12.55; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 12; (4)ACD/LogD (pH 7.4): 12; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 12; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 21; (12)Polar Surface Area: 156.46 Å2; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 224.461 cm3; (15)Molar Volume: 664.775 cm3; (16)Polarizability: 88.983×10-24cm3; (17)Surface Tension: 48.995 dyne/cm; (18)Density: 1.152 g/cm3.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCC(CC)COC(=O)C1=CC=C(C=C1)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C(=O)NC(C)(C)C)NC4=CC=C(C=C4)C(=O)OCC(CC)CCCC
(2)InChI: InChI=1S/C44H59N7O5/c1-8-12-14-30(10-3)28-55-39(53)33-18-24-36(25-19-33)46-42-48-41(45-35-22-16-32(17-23-35)38(52)51-44(5,6)7)49-43(50-42)47-37-26-20-34(21-27-37)40(54)56-29-31(11-4)15-13-9-2/h16-27,30-31H,8-15,28-29H2,1-7H3,(H,51,52)(H3,45,46,47,48,49,50)
(3)InChIKey: OSCJHTSDLYVCQC-UHFFFAOYSA-N

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