![CAS 70289-38-2 4-Chloro-1-[4-(1-methylethyl)phenyl]-1-butanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/70289-38-2.gif)
CAS RN: 70289-38-2
4-Chloro-1-[4-(1-methylethyl)phenyl]-1-butanone
- Product code: SSC-180101
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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Beijing | Inquiry |
70289-38-2 / 4-chloro-1-(4-propan-2-ylphenyl)butan-1-one
Basic Information
CAS
70289-38-2
Multi CAS
Yes
Molecular Formula
C13H17CLO
Molecular Weight
224.720000
Exact Mass
224.096793
InChI
InChI=1S/C13H17ClO/c1-10(2)11-5-7-12(8-6-11)13(15)4-3-9-14/h5-8,10H,3-4,9H2,1-2H3
InChIKey
BGOQEVLEIPPQID-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
64.82
TPSA
17.07
LogP / Solubility
WLOGP
4.01
MLOGP
3.53
XLogP3
3.9
Consensus LogP
3.81
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.24
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
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![CAS 70291-62-2 2-AMINO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHENE-3-CARBONITRILE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/70291-62-2.gif)
