CAS RN: 1185742-20-4
5-chloro-2H-benzotriazole
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- Product code: starshine_CAS1185742-20-4
- Purity/Analytical Methods: >99.0%
1185742-20-4 / 5-chloro-2H-benzotriazole
5-Chlorobenzotriazole | 5-Chloro-1H-benzotriazole | 1H-Benzotriazole, 5-chloro-
Basic Information
CAS
1185742-20-4
Multi CAS
No
Molecular Formula
C6H4ClN3
Molecular Weight
153.570000
Exact Mass
153.009375
SMILES
C1=CC2=NNN=C2C=C1Cl
InChI
InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
InChIKey
PZBQVZFITSVHAW-UHFFFAOYSA-N
Synonyms
5-Chlorobenzotriazole
5-Chloro-1H-benzotriazole
1H-Benzotriazole, 5-chloro-
6-Chlorobenzotriazole
1H-Benzotriazole, 6-chloro-
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
9
H-bond acceptors
2
H-bond donors
1
Molar refractivity
38.9
TPSA
41.57
LogP / Solubility
WLOGP
1.61
MLOGP
1.41
XLogP3
1.7
Consensus LogP
1.57
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2
Class (SILICOS-IT)
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)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (95.6%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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