![CAS 115913-31-0 Bicyclo[1.1.1]pentane-1,3-dicarbonyl dichloride (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/115913-31-0.gif)
CAS RN: 115913-31-0
Bicyclo[1.1.1]pentane-1,3-dicarbonyl dichloride (9CI)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260115 | 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS115913-31-0
- Purity/Analytical Methods: >99.0%
115913-31-0 / bicyclo[1.1.1]pentane-1,3-dicarbonyl chloride
BICYCLO[1.1.1]PENTANE-1,3-DICARBONYL DICHLORIDE | DTXSID20602202 | Bicyclo(1.1.1)pentane-1,3-dicarbonyl dichloride
Basic Information
CAS
115913-31-0
Multi CAS
No
Molecular Formula
C7H6Cl2O2
Molecular Weight
193.020000
Exact Mass
191.974485
SMILES
C1C2(CC1(C2)C(=O)Cl)C(=O)Cl
InChI
InChI=1S/C7H6Cl2O2/c8-4(10)6-1-7(2-6,3-6)5(9)11/h1-3H2
InChIKey
UJCYQVOGBMCBSI-UHFFFAOYSA-N
Synonyms
BICYCLO[1.1.1]PENTANE-1,3-DICARBONYL DICHLORIDE
DTXSID20602202
Bicyclo(1.1.1)pentane-1,3-dicarbonyl dichloride
RefChem:329143
DTXCID60552959
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
40.44
TPSA
34.14
LogP / Solubility
WLOGP
1.69
MLOGP
1.48
XLogP3
1.5
Consensus LogP
1.56
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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