CAS RN: 885518-82-1
1H-INDAZOLE-6-CARBOXYLIC ACID,3-IODO-,METHYL ESTER
- Product code: SSC-199511
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 0.25g, 5g
- Available purity: ≥95%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
885518-82-1 / methyl 3-iodo-2H-indazole-6-carboxylate
Basic Information
CAS
885518-82-1
Multi CAS
No
Molecular Formula
C9H7In2O2
Molecular Weight
302.070000
Exact Mass
301.955230
InChI
InChI=1S/C9H7IN2O2/c1-14-9(13)5-2-3-6-7(4-5)11-12-8(6)10/h2-4H,1H3,(H,11,12)
InChIKey
VSXHXVGWOSYULI-UHFFFAOYSA-N
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
60.15
TPSA
54.98
LogP / Solubility
WLOGP
1.95
MLOGP
1.73
XLogP3
2.1
Consensus LogP
1.93
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
Class (SILICOS-IT)
Poorly 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)
-3.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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1H-Indazole-6-carboxylic acid, 3-forMyl-, Methyl ester
- CAS RN: 885518-86-5
- Product Code: SSC-199513
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