CAS RN: 1086391-00-5
methyl 3-chloro-1H-indazole-5-carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260401 | 100mg / 250mg / 1g / 5g / 10g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1086391-00-5
- Purity/Analytical Methods: >99.0%
1086391-00-5 / methyl 3-chloro-2H-indazole-5-carboxylate
Methyl 3-chloro-1H-indazole-5-carboxylate | methyl 3-chloro-2H-indazole-5-carboxylate | SCHEMBL23675227
Basic Information
CAS
1086391-00-5
Multi CAS
No
Molecular Formula
C9H7ClN2O2
Molecular Weight
210.620000
Exact Mass
210.019605
SMILES
COC(=O)C1=CC2=C(NN=C2C=C1)Cl
InChI
InChI=1S/C9H7ClN2O2/c1-14-9(13)5-2-3-7-6(4-5)8(10)12-11-7/h2-4H,1H3,(H,11,12)
InChIKey
GGULXYLLYYPWQZ-UHFFFAOYSA-N
Synonyms
Methyl 3-chloro-1H-indazole-5-carboxylate
methyl 3-chloro-2H-indazole-5-carboxylate
SCHEMBL23675227
SCHEMBL29564826
AS-85193
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.44
TPSA
54.98
LogP / Solubility
WLOGP
2
MLOGP
1.76
XLogP3
2.4
Consensus LogP
2.05
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
