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: 0.1g, 0.25g, 1g, 5g, 10g
- Available purity: >97%
- Inventory rows with stock: 4
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | >97% | 1 In Stock | Beijing | Inquiry |
| 0.25g | >97% | 1 In Stock | Shanghai | Inquiry |
| 1g | >97% | 1 In Stock | Shanghai | Inquiry |
| 5g | >97% | 1 In Stock | Shenzhen | Inquiry |
| 10g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
219685-11-7 / 2-(5-formylindol-1-yl)acetic acid
Basic Information
CAS
219685-11-7
Multi CAS
No
Molecular Formula
C11H9NO3
Molecular Weight
203.190000
Exact Mass
203.058243
SMILES
C1=CC2=C(C=CN2CC(=O)O)C=C1C=O
InChI
InChI=1S/C11H9NO3/c13-7-8-1-2-10-9(5-8)3-4-12(10)6-11(14)15/h1-5,7H,6H2,(H,14,15)
InChIKey
QNVVKMWQZKBGIK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.96
TPSA
59.3
LogP / Solubility
WLOGP
1.54
MLOGP
1.35
XLogP3
1.2
Consensus LogP
1.36
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 219690-93-4 β-D-Glucopyranoside, (3β,4β,16α)-16,23,28-trihydroxyoleana-11,13(18)-dien-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-[β-D-glucopyranosyl-(1→6)]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/219690-93-4.gif)
