![CAS 132413-50-4 2,3,4,6-Tetra-O-benzoyl-β-D-glucopyranosyl Isothiocyanate [for HPLC Labeling] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/a5515-jpgcontextbwfzdgvyfhjvb3r8mzuxmdr8aw1hz2uvanblz3xomwuvagzhlzg5mjg1mtyyndm0odyvqtu1mtuuanbnfgewmwflogqxnjdmnzfmnwzhotzmodflnduynjewotnkzjk0mzg4mwi0nmrlmzvhyjc3mzi1n2zjnjcymjjinzu.jpeg)
CAS RN: 132413-50-4
2,3,4,6-Tetra-O-benzoyl-β-D-glucopyranosyl Isothiocyanate [for HPLC Labeling]
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.20250910 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: ICTA5515
- Purity/Analytical Methods: >98.0%(HPLC)
132413-50-4 / [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-isothiocyanatooxan-2-yl]methyl benzoate
Basic Information
CAS
132413-50-4
Multi CAS
No
Molecular Formula
C35H27NO9S
Molecular Weight
637.700000
Exact Mass
637.140653
SMILES
C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)N=C=S)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C35H27NO9S/c37-32(23-13-5-1-6-14-23)41-21-27-28(43-33(38)24-15-7-2-8-16-24)29(44-34(39)25-17-9-3-10-18-25)30(31(42-27)36-22-46)45-35(40)26-19-11-4-12-20-26/h1-20,27-31H,21H2/t27-,28-,29+,30-,31-/m1/s1
InChIKey
RITGYQZMPNVVEG-PXPWAULYSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
24
Fraction Csp3
0.17
Rotatable bonds
10
H-bond acceptors
11
Molar refractivity
167.35
TPSA
126.79
LogP / Solubility
WLOGP
5.35
MLOGP
4.76
XLogP3
7.8
Consensus LogP
5.97
Log S (ESOL)
-6.89
Class (ESOL)
Insoluble
Log S (Ali)
-8.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.44
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.81
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
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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