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CAS 1041-00-5 Fluorescent Brightener 135 molecular structure lightbox
CAS RN: 1041-00-5

Fluorescent Brightener 135

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  • Product code: starshine_CAS1041-00-5
  • Purity/Analytical Methods: >99.0%
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1041-00-5 / 5-methyl-2-[2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole

Fluorescent Brightener 135 | RefChem:1085431 | C.I. Fluorescent Brightener 135

Standard CAS: 1041-00-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1041-00-5
Multi CAS
Yes
Molecular Formula
C18H14N2O2
Molecular Weight
290.300000
Exact Mass
290.105528
SMILES
CC1=CC2=C(C=C1)OC(=N2)C=CC3=NC4=C(O3)C=CC(=C4)C
InChI
InChI=1S/C18H14N2O2/c1-11-3-5-15-13(9-11)19-17(21-15)7-8-18-20-14-10-12(2)4-6-16(14)22-18/h3-10H,1-2H3
InChIKey
VKRZNAWSCAUDRQ-UHFFFAOYSA-N
Synonyms
Fluorescent Brightener 135 RefChem:1085431 C.I. Fluorescent Brightener 135 1,2-Bis(5-methylbenzoxazol-2-yl)ethene 5-methyl-2-[2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
18
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
86.42
TPSA
52.06

LogP / Solubility

WLOGP
4.76
MLOGP
4.2
XLogP3
4.7
Consensus LogP
4.55
Log S (ESOL)
-5.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.73
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 145 of 145 companies. For more detailed information, please visit ECHA C&L website. Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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