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CAS 17348-69-5 5-CHLOROBENZOFUROXAN molecular structure lightbox
CAS RN: 17348-69-5

5-CHLOROBENZOFUROXAN

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  • Product code: starshine_CAS17348-69-5
  • Purity/Analytical Methods: >99.0%
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17348-69-5 / 5-chloro-1-oxido-2,1,3-benzoxadiazol-1-ium

Standard CAS: 17348-69-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17348-69-5
Multi CAS
No
Molecular Formula
C6H3ClN2O2
Molecular Weight
170.550000
Exact Mass
169.988305
SMILES
C1=CC2=[N+](ON=C2C=C1Cl)[O-]
InChI
InChI=1S/C6H3ClN2O2/c7-4-1-2-6-5(3-4)8-11-9(6)10/h1-3H
InChIKey
DHPQXIQZZCNOLI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
3
Molar refractivity
37.98
TPSA
52.97

LogP / Solubility

WLOGP
1.11
MLOGP
0.98
XLogP3
2
Consensus LogP
1.36
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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 (100%): 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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