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: 5g, 10g, 25g, 100g, 500g, 1000g
- Available purity: >95%
- Inventory rows with stock: 5
- 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 |
|---|---|---|---|---|
| 5g | >95% | 5 In Stock | Hong Kong | Inquiry |
| 10g | >95% | 4 In Stock | Shenzhen | Inquiry |
| 25g | >95% | 2 In Stock | Beijing | Inquiry |
| 100g | >95% | 1 In Stock | Shanghai | Inquiry |
| 500g | >95% | 1 In Stock | Beijing | Inquiry |
| 1000g | >95% | 0 Out of Stock | Beijing | Inquiry |
5176-27-2 / tert-butyl pyrrole-1-carboxylate
Basic Information
CAS
5176-27-2
Multi CAS
No
Molecular Formula
C9H13NO2
Molecular Weight
167.200000
Exact Mass
167.094629
InChI
InChI=1S/C9H13NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-7H,1-3H3
InChIKey
IZPYBIJFRFWRPR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
46.06
TPSA
31.23
LogP / Solubility
WLOGP
2.27
MLOGP
1.99
XLogP3
1.9
Consensus LogP
2.05
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 5177-39-9 7-CHLORO-3,4-DIHYDRO-1H-BENZO[E][1,4]DIAZEPINE-2,5-DIONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/5177-39-9.gif)