CAS RN: 114720-33-1
STYRYL 7
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250223 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS114720-33-1
- Purity/Analytical Methods: >99.0%
114720-33-1 / 4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline
SCHEMBL6400857 | 2-((1E,3E)-4-(4-(dimethylamino)phenyl)buta-1,3-dien-1-yl)-3-ethylbenzo[d]thiazol-3-ium 4-methylbenzenesulfonate | 2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dien-1-yl]-3-ethyl-1,3-benzothiazol-3-ium 4-methylbenzene-1-sulfonate
Basic Information
CAS
114720-33-1
Multi CAS
Yes
Molecular Formula
C21H23N2S+
Molecular Weight
335.500000
Exact Mass
335.158195
SMILES
CC[N+]1=C(SC2=CC=CC=C21)/C=C/C=C/C3=CC=C(C=C3)N(C)C
InChI
InChI=1S/C21H23N2S/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3/h5-16H,4H2,1-3H3/q+1
InChIKey
NRPYYACQUPIKLE-UHFFFAOYSA-N
Synonyms
SCHEMBL6400857
2-((1E,3E)-4-(4-(dimethylamino)phenyl)buta-1,3-dien-1-yl)-3-ethylbenzo[d]thiazol-3-ium 4-methylbenzenesulfonate
2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dien-1-yl]-3-ethyl-1,3-benzothiazol-3-ium 4-methylbenzene-1-sulfonate
AKOS024370878
ST51006849
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
106.53
TPSA
7.12
LogP / Solubility
WLOGP
5
MLOGP
4.42
XLogP3
5.9
Consensus LogP
5.11
Log S (ESOL)
-5.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.59
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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