CAS RN: 2528-01-0
5-Bromo-3-methyl-2-furancarboxylic acid methyl ester
- Product code: SSC-121099
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 |
2528-01-0 / methyl 5-bromo-3-methylfuran-2-carboxylate
Basic Information
CAS
2528-01-0
Multi CAS
No
Molecular Formula
C7H7BrO3
Molecular Weight
219.030000
Exact Mass
217.957860
SMILES
CC1=C(OC(=C1)Br)C(=O)OC
InChI
InChI=1S/C7H7BrO3/c1-4-3-5(8)11-6(4)7(9)10-2/h3H,1-2H3
InChIKey
GOGYIULQMOBHEO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
42.48
TPSA
39.44
LogP / Solubility
WLOGP
2.14
MLOGP
1.88
XLogP3
2.6
Consensus LogP
2.21
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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)
-2.54
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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