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CAS 63059-64-3 2,3-dimethyl-5-phenylbenzoxazolium p-toluenesulphonate molecular structure lightbox
CAS RN: 63059-64-3

2,3-dimethyl-5-phenylbenzoxazolium p-toluenesulphonate

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Batchno.20251226 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS63059-64-3
  • Purity/Analytical Methods: >99.0%
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63059-64-3 / 2,3-dimethyl-5-phenyl-1,3-benzoxazol-3-ium;4-methylbenzenesulfonate

Standard CAS: 63059-64-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
63059-64-3
Multi CAS
Yes
Molecular Formula
C22H21NO4S
Molecular Weight
395.500000
Exact Mass
395.119129
InChI
InChI=1S/C15H14NO.C7H8O3S/c1-11-16(2)14-10-13(8-9-15(14)17-11)12-6-4-3-5-7-12;1-6-2-4-7(5-3-6)11(8,9)10/h3-10H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey
LFYUSOSBWWUDIH-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
21
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
106.71
TPSA
74.22

LogP / Solubility

WLOGP
4.13
MLOGP
3.66
XLogP3
4.13
Consensus LogP
3.97
Log S (ESOL)
-5.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.9
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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