CAS RN: 1004764-65-1
methyl 3-bromo-4-oxocyclopentanecarboxylate
- Product code: SSC-001052
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 |
1004764-65-1 / methyl 3-bromo-4-oxocyclopentane-1-carboxylate
Methyl 3-bromo-4-oxocyclopentanecarboxylate | methyl 3-bromo-4-oxocyclopentane-1-carboxylate | C7H9BrO3
Basic Information
CAS
1004764-65-1
Multi CAS
No
Molecular Formula
C7H9BrO3
Molecular Weight
221.050000
Exact Mass
219.973510
SMILES
COC(=O)C1CC(C(=O)C1)Br
InChI
InChI=1S/C7H9BrO3/c1-11-7(10)4-2-5(8)6(9)3-4/h4-5H,2-3H2,1H3
InChIKey
ACFRUYSOUKJTTP-UHFFFAOYSA-N
Synonyms
Methyl 3-bromo-4-oxocyclopentanecarboxylate
methyl 3-bromo-4-oxocyclopentane-1-carboxylate
C7H9BrO3
SCHEMBL3579616
ACFRUYSOUKJTTP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.71
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
42.46
TPSA
43.37
LogP / Solubility
WLOGP
0.9
MLOGP
0.8
XLogP3
0.8
Consensus LogP
0.83
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.97
Class (SILICOS-IT)
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)
-3.43
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
2.5
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