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CAS 473706-22-8 4-(3-chlorophenyl)-tetrahydro-2H-pyran-4-carbonitrile molecular structure lightbox
CAS RN: 473706-22-8

4-(3-chlorophenyl)-tetrahydro-2H-pyran-4-carbonitrile

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250411 50mg / 250mg / 1g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS473706-22-8
  • Purity/Analytical Methods: >99.0%
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473706-22-8 / 4-(3-chlorophenyl)oxane-4-carbonitrile

Standard CAS: 473706-22-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
473706-22-8
Multi CAS
No
Molecular Formula
C12H12CLNO
Molecular Weight
221.680000
Exact Mass
221.060742
InChI
InChI=1S/C12H12ClNO/c13-11-3-1-2-10(8-11)12(9-14)4-6-15-7-5-12/h1-3,8H,4-7H2
InChIKey
IGYRKNZKSDWJLM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
58.8
TPSA
33.02

LogP / Solubility

WLOGP
2.91
MLOGP
2.56
XLogP3
2.4
Consensus LogP
2.62
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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

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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