CAS RN: 1370618-03-3
METHYL 1-(4-CHLOROPHENYL)-3-OXOCYCLOBUTANECARBOXYLATE(WX160400)
- Product code: SSC-046597
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1370618-03-3 / methyl 1-(4-chlorophenyl)-3-oxocyclobutane-1-carboxylate
Basic Information
CAS
1370618-03-3
Multi CAS
No
Molecular Formula
C12H11ClO3
Molecular Weight
238.660000
Exact Mass
238.039672
SMILES
COC(=O)C1(CC(=O)C1)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H11ClO3/c1-16-11(15)12(6-10(14)7-12)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3
InChIKey
YXDCPTRTKPAJIA-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
59.39
TPSA
43.37
LogP / Solubility
WLOGP
2.11
MLOGP
1.86
XLogP3
1.6
Consensus LogP
1.86
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
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)
-2.68
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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