CAS RN: 2912-62-1
2-CHLORO-2-PHENYLACETYL CHLORIDE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS2912-62-1
- Purity/Analytical Methods: >99.0%
2912-62-1 / 2-chloro-2-phenylacetyl chloride
Basic Information
CAS
2912-62-1
Multi CAS
Yes
Molecular Formula
C8H6CL2O
Molecular Weight
189.040000
Exact Mass
187.979570
InChI
InChI=1S/C8H6Cl2O/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H
InChIKey
FGEAOSXMQZWHIQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
45.9
TPSA
17.07
LogP / Solubility
WLOGP
2.73
MLOGP
2.4
XLogP3
3.1
Consensus LogP
2.74
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
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)
-1.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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