![CAS 131467-86-2 DBD-H [=4-(N,N-Dimethylaminosulfonyl)-7-hydrazino-2,1,3-benzoxadiazole] [for HPLC Labeling] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/a5556-jpgcontextbwfzdgvyfhjvb3r8ndi3mtn8aw1hz2uvanblz3xomwivagezlzg5mjg1mtcwmjk5mtgvqtu1ntyuanbnfge1yty0ntgyzti1owjlyjuzzwq3zgi0njm2otqyywjmntq0zme5nwjiowq5zdm2zdcyzdy5ngu0mjmxyzyxzwy.jpeg)
CAS RN: 131467-86-2
DBD-H [=4-(N,N-Dimethylaminosulfonyl)-7-hydrazino-2,1,3-benzoxadiazole] [for HPLC Labeling]
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: ICTA5556
- Purity/Analytical Methods: >98.0%(HPLC)
131467-86-2 / 7-hydrazinyl-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
Basic Information
CAS
131467-86-2
Multi CAS
No
Molecular Formula
C8H11N5O3S
Molecular Weight
257.270000
Exact Mass
257.058260
SMILES
CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)NN
InChI
InChI=1S/C8H11N5O3S/c1-13(2)17(14,15)6-4-3-5(10-9)7-8(6)12-16-11-7/h3-4,10H,9H2,1-2H3
InChIKey
VPDDJYGQJSTHTA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
2
Molar refractivity
60.49
TPSA
114.35
LogP / Solubility
WLOGP
-0.24
MLOGP
-0.21
XLogP3
-0.4
Consensus LogP
-0.28
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.49
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.46
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]
H335 (97.5%): 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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