![CAS 147611-81-2 DBD-NCS [=4-(N,N-Dimethylaminosulfonyl)-7-isothiocyanato-2,1,3-benzoxadiazole] [for HPLC Labeling and Edman Degradation] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/a5575-jpgcontextbwfzdgvyfhjvb3r8nde3ntl8aw1hz2uvanblz3xoyjqvadmylzg5mjg1mtgymdk1njyvqtu1nzuuanbnfguznmmzm2qzmdqynti3nzjlmzk1ytlkytu0ytm0zjczmwjhndm5yjc2oddmntriytllmwyxmjbhmdzmzdnintq.jpeg)
CAS RN: 147611-81-2
DBD-NCS [=4-(N,N-Dimethylaminosulfonyl)-7-isothiocyanato-2,1,3-benzoxadiazole] [for HPLC Labeling and Edman Degradation]
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.20250515 | 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: ICTA5575
147611-81-2 / 7-isothiocyanato-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
Basic Information
CAS
147611-81-2
Multi CAS
No
Molecular Formula
C9H8N4O3S2
Molecular Weight
284.300000
Exact Mass
284.003782
SMILES
CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N=C=S
InChI
InChI=1S/C9H8N4O3S2/c1-13(2)18(14,15)7-4-3-6(10-5-17)8-9(7)12-16-11-8/h3-4H,1-2H3
InChIKey
SUOZAUUDBKHLHQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
7
Molar refractivity
67.36
TPSA
88.66
LogP / Solubility
WLOGP
1.21
MLOGP
1.07
XLogP3
1.7
Consensus LogP
1.33
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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