CAS RN: 10333-67-2
METHYL 2-(1H-PYRROL-1-YL)BENZOATE
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.20250709 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-004810
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
10333-67-2 / methyl 2-pyrrol-1-ylbenzoate
methyl 2-(1H-pyrrol-1-yl)benzoate | DTXSID00380238 | RefChem:353770
Basic Information
CAS
10333-67-2
Multi CAS
Yes
Molecular Formula
C12H11NO2
Molecular Weight
201.220000
Exact Mass
201.078979
SMILES
COC(=O)C1=CC=CC=C1N2C=CC=C2
InChI
InChI=1S/C12H11NO2/c1-15-12(14)10-6-2-3-7-11(10)13-8-4-5-9-13/h2-9H,1H3
InChIKey
KUEYSLOCROREKF-UHFFFAOYSA-N
Synonyms
methyl 2-(1H-pyrrol-1-yl)benzoate
DTXSID00380238
RefChem:353770
DTXCID40331264
Methyl 2-pyrrol-1-ylbenzoate
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
57.11
TPSA
31.23
LogP / Solubility
WLOGP
2.26
MLOGP
1.99
XLogP3
2.2
Consensus LogP
2.15
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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