![CAS 143112-51-0 (R)-(-)-NBD-APy [=(R)-(-)-4-Nitro-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/a5563-jpgcontextbwfzdgvyfhjvb3r8mzm2mjf8aw1hz2uvanblz3xon2evadk1lzg5mjg1mtc0mjmxmzqvqtu1njmuanbnfdmzzdbkzjk3mwq1y2m1zda3mjk4owuxzdi2njbkyti1mmuynzzkoddhndkwnmi5ogu3ntzmowqynwzmmjywnwu.jpeg)
CAS RN: 143112-51-0
(R)-(-)-NBD-APy [=(R)-(-)-4-Nitro-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 | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250508 | 10mg / 50mg / 100mg | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: ICTA5563
- Purity/Analytical Methods: >98.0%(HPLC)
143112-51-0 / (3R)-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidin-3-amine
Basic Information
CAS
143112-51-0
Multi CAS
No
Molecular Formula
C10H11N5O3
Molecular Weight
249.230000
Exact Mass
249.086189
SMILES
C1CN(C[C@@H]1N)C2=CC=C(C3=NON=C23)[N+](=O)[O-]
InChI
InChI=1S/C10H11N5O3/c11-6-3-4-14(5-6)7-1-2-8(15(16)17)10-9(7)12-18-13-10/h1-2,6H,3-5,11H2/t6-/m1/s1
InChIKey
QSDDQXROWUJAJX-ZCFIWIBFSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
1
Molar refractivity
63.26
TPSA
111.32
LogP / Solubility
WLOGP
0.67
MLOGP
0.59
XLogP3
0.4
Consensus LogP
0.55
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.07
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)
-3.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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