CAS RN: 4054-38-0
1,3-Cycloheptadiene
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: LINC921091
4054-38-0 / cyclohepta-1,3-diene
Basic Information
CAS
4054-38-0
Multi CAS
No
Molecular Formula
C7H10
Molecular Weight
94.150000
Exact Mass
94.078250
InChI
InChI=1S/C7H10/c1-2-4-6-7-5-3-1/h1-4H,5-7H2
InChIKey
GWYPDXLJACEENP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.43
Molar refractivity
32.13
TPSA
0.0000
LogP / Solubility
WLOGP
2.28
MLOGP
2
XLogP3
2.7
Consensus LogP
2.33
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.17
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)
-1.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
![CAS 2107836-53-1 1,4,5,6,7,8-Hexahydro-cyclohepta[b]pyrrole-2-carboxylic acid ethyl ester molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
1,4,5,6,7,8-Hexahydro-cyclohepta[b]pyrrole-2-carboxylic acid ethyl ester
- CAS RN: 2107836-53-1
- Product Code: SSC-100480
-
-
((1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetrayl)tetrakis(methylene))tetraphosphonic acid
- CAS RN: 91987-74-5
- Product Code: SSC-205501
-
-
-
![CAS 2107836-53-1 1,4,5,6,7,8-Hexahydro-cyclohepta[b]pyrrole-2-carboxylic acid ethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/2107836-53-1.png)
