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CAS 20174-72-5 2(3H)-Benzothiazolone,5-chloro-,hydrazone(9CI) molecular structure lightbox
CAS RN: 20174-72-5

2(3H)-Benzothiazolone,5-chloro-,hydrazone(9CI)

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Batchno.20250521 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS20174-72-5
  • Purity/Analytical Methods: >99.0%
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20174-72-5 / (5-chloro-1,3-benzothiazol-2-yl)hydrazine

Standard CAS: 20174-72-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
20174-72-5
Multi CAS
No
Molecular Formula
C7H6ClN3S
Molecular Weight
199.660000
Exact Mass
198.997096
SMILES
C1=CC2=C(C=C1Cl)N=C(S2)NN
InChI
InChI=1S/C7H6ClN3S/c8-4-1-2-6-5(3-4)10-7(11-9)12-6/h1-3H,9H2,(H,10,11)
InChIKey
MJAOIHNAUFRSRU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
52.44
TPSA
50.94

LogP / Solubility

WLOGP
2.24
MLOGP
1.97
XLogP3
2.6
Consensus LogP
2.27
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.35

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] 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]
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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