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CAS 19867-78-8 4-chloro-1,6-dimethyl-1H-pyrazolo[3,4-b]pyridine molecular structure lightbox
CAS RN: 19867-78-8

4-chloro-1,6-dimethyl-1H-pyrazolo[3,4-b]pyridine

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  • Product code: starshine_CAS19867-78-8
  • Purity/Analytical Methods: >99.0%
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19867-78-8 / 4-chloro-1,6-dimethylpyrazolo[3,4-b]pyridine

Standard CAS: 19867-78-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
19867-78-8
Multi CAS
No
Molecular Formula
C8H8ClN3
Molecular Weight
181.620000
Exact Mass
181.040675
SMILES
CC1=CC(=C2C=NN(C2=N1)C)Cl
InChI
InChI=1S/C8H8ClN3/c1-5-3-7(9)6-4-10-12(2)8(6)11-5/h3-4H,1-2H3
InChIKey
IKNCIDGRQNLKPF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.25
H-bond acceptors
3
Molar refractivity
48.26
TPSA
30.71

LogP / Solubility

WLOGP
1.93
MLOGP
1.7
XLogP3
1.9
Consensus LogP
1.84
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
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)
-2.46

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 (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] 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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