CAS RN: 209216-57-9
3-ForMyl-pyrrole-1-carboxylic acid tert-butyl ester
- Product code: SSC-098924
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, 25g, 10g
- Available purity: ≥95%
- Inventory rows with stock: 6
- 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 | ≥95% | 5 In Stock | Shanghai | Inquiry |
| 0.25g | ≥95% | 5 In Stock | Shanghai | Inquiry |
| 1g | ≥95% | 5 In Stock | Beijing | Inquiry |
| 5g | ≥95% | 5 In Stock | Shanghai | Inquiry |
| 25g | ≥95% | 3 In Stock | Beijing | Inquiry |
| 10g | ≥95% | 2 In Stock | Beijing | Inquiry |
209216-57-9 / tert-butyl 3-formylpyrrole-1-carboxylate
Basic Information
CAS
209216-57-9
Multi CAS
No
Molecular Formula
C10H13NO3
Molecular Weight
195.210000
Exact Mass
195.089543
SMILES
CC(C)(C)OC(=O)N1C=CC(=C1)C=O
InChI
InChI=1S/C10H13NO3/c1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h4-7H,1-3H3
InChIKey
SRCROGUSYNRTRE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
51.45
TPSA
48.3
LogP / Solubility
WLOGP
2.08
MLOGP
1.83
XLogP3
1.4
Consensus LogP
1.77
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
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)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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