CAS RN: 924708-81-6
1H-Pyrrole-1,2-dicarboxylic acid, 5-bromo-, 1-(1,1-dimethylethyl) 2-methyl ester
- Product code: SSC-206130
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 | Beijing | Inquiry |
924708-81-6 / 1-O-tert-butyl 2-O-methyl 5-bromopyrrole-1,2-dicarboxylate
Basic Information
CAS
924708-81-6
Multi CAS
No
Molecular Formula
BC11H14O4Rn
Molecular Weight
304.140000
Exact Mass
303.010620
InChI
InChI=1S/C11H14BrNO4/c1-11(2,3)17-10(15)13-7(9(14)16-4)5-6-8(13)12/h5-6H,1-4H3
InChIKey
SCHZUSCPCITFOF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
65.1
TPSA
57.53
LogP / Solubility
WLOGP
2.82
MLOGP
2.49
XLogP3
3.1
Consensus LogP
2.8
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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