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CAS 163927-30-8 (S)-(+)-NBD-Py-NCS [=(S)-(+)-4-(3-Isothiocyanatopyrrolidin-1-yl)-7-nitro-2,1,3-benzoxadiazole] [HPLC Labeling Reagent for e.e. Determination] molecular structure lightbox
CAS RN: 163927-30-8

(S)-(+)-NBD-Py-NCS [=(S)-(+)-4-(3-Isothiocyanatopyrrolidin-1-yl)-7-nitro-2,1,3-benzoxadiazole] [HPLC Labeling Reagent for e.e. Determination]

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251101 10mg / 50mg Out of stock 5-7 business days Inquiry
  • Product code: ICTA5578
  • Purity/Analytical Methods: >98.0%(HPLC)
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163927-30-8 / 7-[(3S)-3-isothiocyanatopyrrolidin-1-yl]-4-nitro-2,1,3-benzoxadiazole

Standard CAS: 163927-30-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
163927-30-8
Multi CAS
No
Molecular Formula
C11H9N5O3S
Molecular Weight
291.290000
Exact Mass
291.042610
SMILES
C1CN(C[C@H]1N=C=S)C2=CC=C(C3=NON=C23)[N+](=O)[O-]
InChI
InChI=1S/C11H9N5O3S/c17-16(18)9-2-1-8(10-11(9)14-19-13-10)15-4-3-7(5-15)12-6-20/h1-2,7H,3-5H2/t7-/m0/s1
InChIKey
CHKCHHTYBXOUKH-ZETCQYMHSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
8
Molar refractivity
74.1
TPSA
97.66

LogP / Solubility

WLOGP
1.81
MLOGP
1.61
XLogP3
2.7
Consensus LogP
2.04
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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