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CAS 104810-47-1 Tinuvin-1130 molecular structure lightbox
CAS RN: 104810-47-1

Tinuvin-1130

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Batchno.20250223 100g In stock Shanghai Inquiry
Batchno.20251103 25g Out of stock 1 business days Inquiry
Batchno.20250701 500g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS104810-47-1
  • Purity/Analytical Methods: >99.0%
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104810-47-1 / 2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate

Benzenepropanoic acid, 3-(2H-benzotriazol-2-yl)-5-(1,1-dimethylethyl)-4-hydroxy-, methyl ester | DTXSID9036488 | 2-(3'-tert-butyl-2'-hydroxy-5'-(2-methoxycarbonylethyl)phenyl)benzotriazole

Standard CAS: 104810-47-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104810-47-1
Multi CAS
Yes
Molecular Formula
C40H44N6O6
Molecular Weight
704.800000
Exact Mass
704.332233
SMILES
CC(C)(C)C1=C(C(=CC(=C1)CCC(=O)OCCOC(=O)CCC2=CC(=C(C(=C2)N3N=C4C=CC=CC4=N3)O)C(C)(C)C)N5N=C6C=CC=CC6=N5)O
InChI
InChI=1S/C40H44N6O6/c1-39(2,3)27-21-25(23-33(37(27)49)45-41-29-11-7-8-12-30(29)42-45)15-17-35(47)51-19-20-52-36(48)18-16-26-22-28(40(4,5)6)38(50)34(24-26)46-43-31-13-9-10-14-32(31)44-46/h7-14,21-24,49-50H,15-20H2,1-6H3
InChIKey
WITVVAMVOACPCX-UHFFFAOYSA-N
Synonyms
Benzenepropanoic acid, 3-(2H-benzotriazol-2-yl)-5-(1,1-dimethylethyl)-4-hydroxy-, methyl ester DTXSID9036488 2-(3'-tert-butyl-2'-hydroxy-5'-(2-methoxycarbonylethyl)phenyl)benzotriazole RefChem:1060963 DTXCID7016488

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
30
Fraction Csp3
0.35
Rotatable bonds
11
H-bond acceptors
12
H-bond donors
2
Molar refractivity
197.02
TPSA
154.48

LogP / Solubility

WLOGP
6.81
MLOGP
6.06
XLogP3
9.2
Consensus LogP
7.36
Log S (ESOL)
-8.2
Class (ESOL)
Insoluble
Log S (Ali)
-10.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.22
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.18

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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