![CAS 143112-49-6 (R)-(-)-DBD-APy [=(R)-(-)-4-(N,N-Dimethylaminosulfonyl)-7-(3-aminopyrrolidin-1-yl)-2,1,3-benzoxadiazole] [HPLC Labeling Reagent for e.e. Determination] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/a5561-jpgcontextbwfzdgvyfhjvb3r8mzy0njn8aw1hz2uvanblz3xoodkvadlilzg5mjg1mtcyotiwnjivqtu1njeuanbnfge1ogvhmgy0ymu0ntezymrimwfkngjjymm3mgjkyzjjotqwmdg1mze1njq5njezngjly2yymwjmzjkxztuznmq.jpeg)
CAS RN: 143112-49-6
(R)-(-)-DBD-APy [=(R)-(-)-4-(N,N-Dimethylaminosulfonyl)-7-(3-aminopyrrolidin-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 | Inquiry |
|---|---|---|---|---|
| Batchno.20251231 | 10mg / 50mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: ICTA5561
- Purity/Analytical Methods: >98.0%(HPLC)
143112-49-6 / 7-[(3R)-3-aminopyrrolidin-1-yl]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
Basic Information
CAS
143112-49-6
Multi CAS
No
Molecular Formula
C12H17N5O3S
Molecular Weight
311.360000
Exact Mass
311.105211
SMILES
CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N3CC[C@H](C3)N
InChI
InChI=1S/C12H17N5O3S/c1-16(2)21(18,19)10-4-3-9(11-12(10)15-20-14-11)17-6-5-8(13)7-17/h3-4,8H,5-7,13H2,1-2H3/t8-/m1/s1
InChIKey
SZJGHUNJZRXXCA-MRVPVSSYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
1
Molar refractivity
77.48
TPSA
105.56
LogP / Solubility
WLOGP
0.01
MLOGP
0.02
XLogP3
-0.3
Consensus LogP
-0.09
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.05
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)
-4.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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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