CAS RN: 158355-41-0
1,1,7-trichloro-1-hepten-3-one
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.20250329 | 5g / 25g / 100g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS158355-41-0
- Purity/Analytical Methods: >99.0%
158355-41-0 / 1,1,7-trichlorohept-1-en-3-one
Basic Information
CAS
158355-41-0
Multi CAS
No
Molecular Formula
C7H9Cl3O
Molecular Weight
215.500000
Exact Mass
213.971898
SMILES
C(CCCl)CC(=O)C=C(Cl)Cl
InChI
InChI=1S/C7H9Cl3O/c8-4-2-1-3-6(11)5-7(9)10/h5H,1-4H2
InChIKey
YTMNPJGKBMARFZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.57
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
49.37
TPSA
17.07
LogP / Solubility
WLOGP
3.28
MLOGP
2.89
XLogP3
2.9
Consensus LogP
3.02
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.39
Class (SILICOS-IT)
Slightly 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)
-1.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
Carbamic acid,N-[2-[[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)amino]methyl]-3-methylphenyl]-,methyl ester
- CAS RN: 158364-59-1
- Product Code: starshine_CAS158364-59-1
- Purity/Analytical method: >99.0%
-
-
-
-
2,2,2-TRIFLUORO-1-(4-TRIFLUOROMETHYL-PHENYL)-ETHYLAMINE
- CAS RN: 158388-49-9
- Product Code: SSC-066788
![CAS 158364-59-1 Carbamic acid,N-[2-[[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)amino]methyl]-3-methylphenyl]-,methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/158364-59-1.gif)
