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CAS 1256835-57-0 4-CHLORO-3-METHYL-1H-PYRAZOLO[3,4-B]PYRIDINE molecular structure lightbox
CAS RN: 1256835-57-0

4-CHLORO-3-METHYL-1H-PYRAZOLO[3,4-B]PYRIDINE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251216 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1256835-57-0
  • Purity/Analytical Methods: >99.0%
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1256835-57-0 / 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine

Standard CAS: 1256835-57-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1256835-57-0
Multi CAS
No
Molecular Formula
C7H6ClN3
Molecular Weight
167.590000
Exact Mass
167.025025
SMILES
CC1=C2C(=CC=NC2=NN1)Cl
InChI
InChI=1S/C7H6ClN3/c1-4-6-5(8)2-3-9-7(6)11-10-4/h2-3H,1H3,(H,9,10,11)
InChIKey
BZXYNBAOCRICRN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.14
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.64
TPSA
41.57

LogP / Solubility

WLOGP
1.92
MLOGP
1.69
XLogP3
1.8
Consensus LogP
1.8
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
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)
-2.38

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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