CAS RN: 135251-85-3
D-LUCIFERIN, ETHYL ESTER
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.20260308 | 25mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS135251-85-3
- Purity/Analytical Methods: >99.0%
135251-85-3 / ethyl (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate
Basic Information
CAS
135251-85-3
Multi CAS
No
Molecular Formula
C13H12N2O3S2
Molecular Weight
308.400000
Exact Mass
308.028935
SMILES
CCOC(=O)[C@H]1CSC(=N1)C2=NC3=C(S2)C=C(C=C3)O
InChI
InChI=1S/C13H12N2O3S2/c1-2-18-13(17)9-6-19-11(15-9)12-14-8-4-3-7(16)5-10(8)20-12/h3-5,9,16H,2,6H2,1H3/t9-/m1/s1
InChIKey
GRKGOUVHSRHNDB-SECBINFHSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
1
Molar refractivity
80.7
TPSA
71.78
LogP / Solubility
WLOGP
2.43
MLOGP
2.15
XLogP3
2.9
Consensus LogP
2.49
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317
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