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
- Available purity: >97%
- Inventory rows with stock: 8
- 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 | -- | 5 In Stock | Shanghai | Inquiry |
| 0.1g | >97% | 5 In Stock | Beijing | Inquiry |
| 0.25g | -- | 5 In Stock | Beijing | Inquiry |
| 0.25g | >97% | 5 In Stock | Beijing | Inquiry |
| 1g | -- | 5 In Stock | Shanghai | Inquiry |
| 1g | >97% | 5 In Stock | Beijing | Inquiry |
| 5g | -- | 5 In Stock | Shanghai | Inquiry |
| 5g | >97% | 5 In Stock | Hong Kong | Inquiry |
1360891-19-5 / 7-nitro-1H-indole-3-carboxylic acid
Basic Information
CAS
1360891-19-5
Multi CAS
No
Molecular Formula
C9H6N2O4
Molecular Weight
206.150000
Exact Mass
206.032757
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])NC=C2C(=O)O
InChI
InChI=1S/C9H6N2O4/c12-9(13)6-4-10-8-5(6)2-1-3-7(8)11(14)15/h1-4,10H,(H,12,13)
InChIKey
NNSQOHAERZEHOS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
51.91
TPSA
96.23
LogP / Solubility
WLOGP
1.77
MLOGP
1.56
XLogP3
1.4
Consensus LogP
1.58
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately 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)
-2.72
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 1360898-86-7 5′-(Trifluoromethyl)-1’H-spiro[cyclopropane-1,3′-indole]-2′-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1360898-86-7.gif)
