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, 5g, 10g, 25g, 100g
- Available purity: >97%
- Inventory rows with stock: 1
- 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 |
|---|---|---|---|---|
| 1g | >97% | 5 In Stock | Shenzhen | Inquiry |
| 5g | >97% | 0 Out of Stock | Shanghai | Inquiry |
| 10g | >97% | 0 Out of Stock | Beijing | Inquiry |
| 25g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
| 100g | >97% | 0 Out of Stock | Beijing | Inquiry |
16732-57-3 / ethyl 5-nitro-1H-indole-2-carboxylate
Basic Information
CAS
16732-57-3
Multi CAS
No
Molecular Formula
C11H10N2O4
Molecular Weight
234.210000
Exact Mass
234.064057
SMILES
CCOC(=O)C1=CC2=C(N1)C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H10N2O4/c1-2-17-11(14)10-6-7-5-8(13(15)16)3-4-9(7)12-10/h3-6,12H,2H2,1H3
InChIKey
DVFJMQCNICEPAI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
60.91
TPSA
85.23
LogP / Solubility
WLOGP
2.25
MLOGP
1.99
XLogP3
3
Consensus LogP
2.41
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55
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
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (20%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
