![CAS 143112-52-1 (S)-(+)-NBD-APy [=(S)-(+)-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/a5562-jpgcontextbwfzdgvyfhjvb3r8mzi5ntv8aw1hz2uvanblz3xoogivadk4lzg5mjg1mtczntc1otgvqtu1njiuanbnfdvhzti5ytnimgq1n2y2zgqwyzexztrlndcxm2eyztvhmdviogfmnmi2otjiytu0owfkzgm5mdjhnjnmmwzim2q.jpeg)
CAS RN: 143112-52-1
(S)-(+)-NBD-APy [=(S)-(+)-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.
3 package records3 with current stock1 grade group
- Product code: ICTA5562
143112-52-1 / (3S)-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidin-3-amine
Basic Information
CAS
143112-52-1
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-/m0/s1
InChIKey
QSDDQXROWUJAJX-LURJTMIESA-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
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]
H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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