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CAS 87234-28-4 1,3-dichloro-2-phenylpropan-2-ol molecular structure lightbox
CAS RN: 87234-28-4

1,3-dichloro-2-phenylpropan-2-ol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250702 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: LIND914268
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87234-28-4 / 1,3-dichloro-2-phenylpropan-2-ol

Standard CAS: 87234-28-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
87234-28-4
Multi CAS
Yes
Molecular Formula
C9H10CL2O
Molecular Weight
205.080000
Exact Mass
204.010870
InChI
InChI=1S/C9H10Cl2O/c10-6-9(12,7-11)8-4-2-1-3-5-8/h1-5,12H,6-7H2
InChIKey
XNWMBCIVHSJEIG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.78
TPSA
20.23

LogP / Solubility

WLOGP
2.35
MLOGP
2.07
XLogP3
2.1
Consensus LogP
2.17
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.31
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)
-2.3

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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