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CAS 201286-96-6 3-Methyl-1H-indazole-6-carboxylic acid molecular structure lightbox
CAS RN: 201286-96-6

3-Methyl-1H-indazole-6-carboxylic acid

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Batchno.20260409 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS201286-96-6
  • Purity/Analytical Methods: >99.0%
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201286-96-6 / 3-methyl-2H-indazole-6-carboxylic acid

Standard CAS: 201286-96-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
201286-96-6
Multi CAS
No
Molecular Formula
C9H8N2O2
Molecular Weight
176.170000
Exact Mass
176.058578
SMILES
CC1=C2C=CC(=CC2=NN1)C(=O)O
InChI
InChI=1S/C9H8N2O2/c1-5-7-3-2-6(9(12)13)4-8(7)11-10-5/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey
HJVKVWJWZDGWCG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
47.79
TPSA
65.98

LogP / Solubility

WLOGP
1.57
MLOGP
1.38
XLogP3
1.5
Consensus LogP
1.48
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
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)
-2.68

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 Environmental Hazard
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, and P501

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