![CAS 179951-63-4 DBD-CO-Hz [=4-(N,N-Dimethylaminosulfonyl)-7-(N-hydrazinocarbonylmethyl-N-methyl)amino-2,1,3-benzoxadiazole] [for HPLC Labeling] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/a5571-jpgcontextbwfzdgvyfhjvb3r8nduzmzd8aw1hz2uvanblz3xommuvadg0lzg5mjg1mtc5ndc0mjivqtu1nzeuanbnfgm4y2jlmgyyy2mxzdc5mdi3y2y1njkyote2m2i2mme1yjrimjhhngy2nwnkmjzjndayzwi1njjiowjhymvjnzu.jpeg)
CAS RN: 179951-63-4
DBD-CO-Hz [=4-(N,N-Dimethylaminosulfonyl)-7-(N-hydrazinocarbonylmethyl-N-methyl)amino-2,1,3-benzoxadiazole] [for HPLC Labeling]
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTA5571
- Purity/Analytical Methods: >98.0%(HPLC)
179951-63-4 / 7-[(2-hydrazinyl-2-oxoethyl)-methylamino]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
Basic Information
CAS
179951-63-4
Multi CAS
No
Molecular Formula
C11H16N6O4S
Molecular Weight
328.350000
Exact Mass
328.095374
SMILES
CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N(C)CC(=O)NN
InChI
InChI=1S/C11H16N6O4S/c1-16(2)22(19,20)8-5-4-7(10-11(8)15-21-14-10)17(3)6-9(18)13-12/h4-5H,6,12H2,1-3H3,(H,13,18)
InChIKey
CCERXXCKPHMFBQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
2
Molar refractivity
78.28
TPSA
134.66
LogP / Solubility
WLOGP
-1.1
MLOGP
-0.95
XLogP3
-1
Consensus LogP
-1.02
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-1.46
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
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)
-5.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
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]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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