CAS RN: 1290069-58-7
6-(Methoxycarbonyl)-3-Methyl-1H-Indole-2-Carboxylic Acid
- Product code: SSC-036200
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1290069-58-7 / 6-methoxycarbonyl-3-methyl-1H-indole-2-carboxylic acid
Basic Information
CAS
1290069-58-7
Multi CAS
No
Molecular Formula
C12H11NO4
Molecular Weight
233.220000
Exact Mass
233.068808
SMILES
CC1=C(NC2=C1C=CC(=C2)C(=O)OC)C(=O)O
InChI
InChI=1S/C12H11NO4/c1-6-8-4-3-7(12(16)17-2)5-9(8)13-10(6)11(14)15/h3-5,13H,1-2H3,(H,14,15)
InChIKey
AYNZBBDTXXBQBM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
61.33
TPSA
79.39
LogP / Solubility
WLOGP
1.96
MLOGP
1.73
XLogP3
2.1
Consensus LogP
1.93
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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