CAS RN: 1364663-42-2
Methyl 1-(4-broMophenyl)-3-oxocyclobutanecarboxylate
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.20251103 | 100mg / 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1364663-42-2
- Purity/Analytical Methods: >99.0%
1364663-42-2 / methyl 1-(4-bromophenyl)-3-oxocyclobutane-1-carboxylate
Basic Information
CAS
1364663-42-2
Multi CAS
No
Molecular Formula
C12H11BrO3
Molecular Weight
283.120000
Exact Mass
281.989160
SMILES
COC(=O)C1(CC(=O)C1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C12H11BrO3/c1-16-11(15)12(6-10(14)7-12)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3
InChIKey
LURHGJIPPTYEDO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
62.08
TPSA
43.37
LogP / Solubility
WLOGP
2.22
MLOGP
1.97
XLogP3
1.7
Consensus LogP
1.96
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly 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)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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