CAS RN: 1415820-00-6
1H-Pyrrole-2-carboxylic acid, 4-(2-chloroacetyl)-, methyl ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260529 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: SSC-051945
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1415820-00-6 / methyl 4-(2-chloroacetyl)-1H-pyrrole-2-carboxylate
Basic Information
CAS
1415820-00-6
Multi CAS
No
Molecular Formula
C8H8ClNO3
Molecular Weight
201.610000
Exact Mass
201.019271
SMILES
COC(=O)C1=CC(=CN1)C(=O)CCl
InChI
InChI=1S/C8H8ClNO3/c1-13-8(12)6-2-5(4-10-6)7(11)3-9/h2,4,10H,3H2,1H3
InChIKey
VSWJZCSXCVANFD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.18
TPSA
59.16
LogP / Solubility
WLOGP
1.22
MLOGP
1.08
XLogP3
1.2
Consensus LogP
1.17
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
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)
-3.08
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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