CAS RN: 1385694-72-3
Methyl 1-(2-Bromo-5-chlorophenyl)-4-oxocyclohexanecarboxylate
- Product code: SSC-048564
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1385694-72-3 / methyl 1-(2-bromo-5-chlorophenyl)-4-oxocyclohexane-1-carboxylate
Basic Information
CAS
1385694-72-3
Multi CAS
No
Molecular Formula
C14H14BrClO3
Molecular Weight
345.610000
Exact Mass
343.981480
SMILES
COC(=O)C1(CCC(=O)CC1)C2=C(C=CC(=C2)Cl)Br
InChI
InChI=1S/C14H14BrClO3/c1-19-13(18)14(6-4-10(17)5-7-14)11-8-9(16)2-3-12(11)15/h2-3,8H,4-7H2,1H3
InChIKey
FPNIXRNMPVEHLI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
76.32
TPSA
43.37
LogP / Solubility
WLOGP
3.66
MLOGP
3.24
XLogP3
3.1
Consensus LogP
3.33
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
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)
-2.23
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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