![CAS 101310-86-5 2-oxabicyclo[4.1.0]heptane-7-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/101310-86-5.gif)
CAS RN: 101310-86-5
2-oxabicyclo[4.1.0]heptane-7-carboxylic acid
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250318 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS101310-86-5
- Purity/Analytical Methods: >99.0%
101310-86-5 / 2-oxabicyclo[4.1.0]heptane-7-carboxylic acid
2-oxabicyclo[4.1.0]heptane-7-carboxylic acid | 2-oxabicyclo[4.1.0]heptane-7-carboxylic acid, trans | 2-Oxabicyclo[4.1.0]heptane-7-carboxylicacid,methylester,(1alpha,6alpha,7alpha)-(9CI)
Basic Information
CAS
101310-86-5
Multi CAS
No
Molecular Formula
C7H10O3
Molecular Weight
142.150000
Exact Mass
142.062994
SMILES
C1CC2C(C2OC1)C(=O)O
InChI
InChI=1S/C7H10O3/c8-7(9)5-4-2-1-3-10-6(4)5/h4-6H,1-3H2,(H,8,9)
InChIKey
HSQSGWOCFUFUIH-UHFFFAOYSA-N
Synonyms
2-oxabicyclo[4.1.0]heptane-7-carboxylic acid
2-oxabicyclo[4.1.0]heptane-7-carboxylic acid, trans
2-Oxabicyclo[4.1.0]heptane-7-carboxylicacid,methylester,(1alpha,6alpha,7alpha)-(9CI)
MFCD11858177
SCHEMBL3464541
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
33.59
TPSA
46.53
LogP / Solubility
WLOGP
0.5
MLOGP
0.43
XLogP3
0.2
Consensus LogP
0.38
Log S (ESOL)
-0.97
Class (ESOL)
Very soluble
Log S (Ali)
-1.08
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.12
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)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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