![CAS 156153-43-4 DBD-COCl [=4-(N,N-Dimethylaminosulfonyl)-7-(N-chloroformylmethyl-N-methylamino)-2,1,3-benzoxadiazole] [for HPLC Labeling] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/a5558-jpgcontextbwfzdgvyfhjvb3r8ndm4mjj8aw1hz2uvanblz3xondkvadlmlzg5mjg1mtcxnja5otavqtu1ntguanbnfgu4zwnizti0mge4ntgymddmnwqwmzmzyte1yznkzme5nzu3zdc4ytuymjjkytu4mzc0ngy0zmfjymnhm2y0n2i.jpeg)
CAS RN: 156153-43-4
DBD-COCl [=4-(N,N-Dimethylaminosulfonyl)-7-(N-chloroformylmethyl-N-methylamino)-2,1,3-benzoxadiazole] [for HPLC Labeling]
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock2 grade groups
- Product code: ICTA5558
- Purity/Analytical Methods: >93.0%(T)
156153-43-4 / 2-[[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]-methylamino]acetyl chloride
Basic Information
CAS
156153-43-4
Multi CAS
No
Molecular Formula
C11H13ClN4O4S
Molecular Weight
332.760000
Exact Mass
332.034604
SMILES
CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N(C)CC(=O)Cl
InChI
InChI=1S/C11H13ClN4O4S/c1-15(2)21(18,19)8-5-4-7(16(3)6-9(12)17)10-11(8)14-20-13-10/h4-5H,6H2,1-3H3
InChIKey
NAIIBGUHMHXMNS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
7
Molar refractivity
76.81
TPSA
96.61
LogP / Solubility
WLOGP
0.67
MLOGP
0.61
XLogP3
1
Consensus LogP
0.76
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H290 (100%): May be corrosive to metals [Warning Corrosive to Metals]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P234, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P390, P405, P406, and P501
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