CAS RN: 875916-50-0
1-(3,4-DICHLOROPHENYL)-2-METHYLPROPAN-1-ONE
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260202 | 1g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS875916-50-0
- Purity/Analytical Methods: >99.0%
875916-50-0 / 1-(3,4-dichlorophenyl)-2-methylpropan-1-one
Basic Information
CAS
875916-50-0
Multi CAS
No
Molecular Formula
C10H10CL2O
Molecular Weight
217.090000
Exact Mass
216.010870
InChI
InChI=1S/C10H10Cl2O/c1-6(2)10(13)7-3-4-8(11)9(12)5-7/h3-6H,1-2H3
InChIKey
UGECHQYGTSAESA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
55.63
TPSA
17.07
LogP / Solubility
WLOGP
3.83
MLOGP
3.37
XLogP3
4.1
Consensus LogP
3.77
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
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)
-1.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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