![CAS 159717-68-7 (S)-(-)-NBD-Pro-COCl [=(S)-(-)-4-Nitro-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/a5567-jpgcontextbwfzdgvyfhjvb3r8mzkzmzf8aw1hz2uvanblz3xozmmvadhklzg5mjg1mtc2oduynzgvqtu1njcuanbnfdfjnmmyy2m3zdbmy2qzmwizndflodixzmu2zdcymjiwogfiytayywy2zja3odjhodrhodgwmdg4odblnme0ndg.jpeg)
CAS RN: 159717-68-7
(S)-(-)-NBD-Pro-COCl [=(S)-(-)-4-Nitro-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.
2 package records1 with current stock1 grade group
- Product code: ICTA5567
159717-68-7 / (2S)-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidine-2-carbonyl chloride
Basic Information
CAS
159717-68-7
Multi CAS
No
Molecular Formula
C11H9ClN4O4
Molecular Weight
296.660000
Exact Mass
296.031233
SMILES
C1C[C@H](N(C1)C2=CC=C(C3=NON=C23)[N+](=O)[O-])C(=O)Cl
InChI
InChI=1S/C11H9ClN4O4/c12-11(17)8-2-1-5-15(8)6-3-4-7(16(18)19)10-9(6)13-20-14-10/h3-4,8H,1-2,5H2/t8-/m0/s1
InChIKey
XBQYXPYABMCADZ-QMMMGPOBSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
7
Molar refractivity
69.69
TPSA
102.37
LogP / Solubility
WLOGP
1.87
MLOGP
1.65
XLogP3
2.2
Consensus LogP
1.91
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
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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(R)-(+)-DBD-Pro-COCl [=(R)-(+)-4-(N,N-Dimethylaminosulfonyl)-7-(2-chloroformylpyrrolidin-1-yl)-2,1,3-benzoxadiazole] [HPLC Labeling Reagent for e.e. Determination]
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(R)-(+)-NBD-Pro-COCl [=(R)-(+)-4-Nitro-7-(2-chloroformylpyrrolidin-1-yl)-2,1,3-benzoxadiazole] [HPLC Labeling Reagent for e.e. Determination]
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