![CAS 150993-63-8 (S)-(-)-DBD-Pro-COCl [=(S)-(-)-4-(N,N-Dimethylaminosulfonyl)-7-(2-chloroformylpyrrolidin-1-yl)-2,1,3-benzoxadiazole] [HPLC Labeling Reagent for e.e. Determination] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/a5564-jpgcontextbwfzdgvyfhjvb3r8ndeznjz8aw1hz2uvanblz3xoy2mvadk0lzg5mjg1mtc0odg2nzavqtu1njquanbnfdnhmdflodq0mzviztqzzwm0n2q2mdu5mtm1nzjmnje1mgiwmjq1otzhyzm2m2yzndy1zgqxngzmywizmwvjmju.jpeg)
CAS RN: 150993-63-8
(S)-(-)-DBD-Pro-COCl [=(S)-(-)-4-(N,N-Dimethylaminosulfonyl)-7-(2-chloroformylpyrrolidin-1-yl)-2,1,3-benzoxadiazole] [HPLC Labeling Reagent for e.e. Determination]
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260128 | 10mg / 50mg / 100mg | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: ICTA5564
- Purity/Analytical Methods: >90.0%(HPLC)
150993-63-8 / (2S)-1-[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]pyrrolidine-2-carbonyl chloride
Basic Information
CAS
150993-63-8
Multi CAS
No
Molecular Formula
C13H15ClN4O4S
Molecular Weight
358.800000
Exact Mass
358.050254
SMILES
CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N3CCC[C@H]3C(=O)Cl
InChI
InChI=1S/C13H15ClN4O4S/c1-17(2)23(20,21)10-6-5-8(11-12(10)16-22-15-11)18-7-3-4-9(18)13(14)19/h5-6,9H,3-4,7H2,1-2H3/t9-/m0/s1
InChIKey
ZPBKQTOHYMFDLD-VIFPVBQESA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
83.9
TPSA
96.61
LogP / Solubility
WLOGP
1.21
MLOGP
1.08
XLogP3
1.5
Consensus LogP
1.26
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly 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)
-4.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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