CAS RN: 21550-07-2
1-(2-chlorophenyl)butan-1-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.20250901 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS21550-07-2
- Purity/Analytical Methods: >99.0%
21550-07-2 / 1-(2-chlorophenyl)butan-1-one
Basic Information
CAS
21550-07-2
Multi CAS
No
Molecular Formula
C10H11ClO
Molecular Weight
182.640000
Exact Mass
182.049843
SMILES
CCCC(=O)C1=CC=CC=C1Cl
InChI
InChI=1S/C10H11ClO/c1-2-5-10(12)8-6-3-4-7-9(8)11/h3-4,6-7H,2,5H2,1H3
InChIKey
FDPBBAUOCMWIAO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
50.69
TPSA
17.07
LogP / Solubility
WLOGP
3.32
MLOGP
2.92
XLogP3
2.9
Consensus LogP
3.05
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
Class (SILICOS-IT)
Poorly 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)
-1.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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