![CAS 664985-43-7 DAABD-Cl [=4-[2-(Dimethylamino)ethylaminosulfonyl]-7-chloro-2,1,3-benzoxadiazole] [for Proteome Analysis] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/a5596-jpgcontextbwfzdgvyfhjvb3r8mzg0mtr8aw1hz2uvanblz3xoodqvadfhlzg5mjg1mtg5mza0njivqtu1otyuanbnfdy5nznmymuxndu4mzmzytixzgqxoda1odgyy2jmyjnimmi4ndrmmdhingrmnmi2mzyxndrinmi1ogrlndm3njm.jpeg)
CAS RN: 664985-43-7
DAABD-Cl [=4-[2-(Dimethylamino)ethylaminosulfonyl]-7-chloro-2,1,3-benzoxadiazole] [for Proteome Analysis]
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
- Product code: ICTA5596
664985-43-7 / 4-chloro-N-[2-(dimethylamino)ethyl]-2,1,3-benzoxadiazole-7-sulfonamide
Basic Information
CAS
664985-43-7
Multi CAS
No
Molecular Formula
C10H13CLN4O3S
Molecular Weight
304.750000
Exact Mass
304.039689
InChI
InChI=1S/C10H13ClN4O3S/c1-15(2)6-5-12-19(16,17)8-4-3-7(11)9-10(8)14-18-13-9/h3-4,12H,5-6H2,1-2H3
InChIKey
RJEYFWVHUXSWTA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
70.56
TPSA
88.33
LogP / Solubility
WLOGP
0.72
MLOGP
0.64
XLogP3
0.8
Consensus LogP
0.72
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
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)
-4.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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