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CAS 99902-70-2 6-(4-CHLOROPHENOXY)NICOTINONITRILE molecular structure lightbox
CAS RN: 99902-70-2

6-(4-CHLOROPHENOXY)NICOTINONITRILE

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5 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260514 100mg In stock Inquiry
Batchno.20250530 1g In stock Inquiry
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Batchno.20251221 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS99902-70-2
  • Purity/Analytical Methods: >99.0%
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99902-70-2 / 6-(4-chlorophenoxy)pyridine-3-carbonitrile

Standard CAS: 99902-70-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
99902-70-2
Multi CAS
No
Molecular Formula
C12H7ClN2O
Molecular Weight
230.650000
Exact Mass
230.024691
SMILES
C1=CC(=CC=C1OC2=NC=C(C=C2)C#N)Cl
InChI
InChI=1S/C12H7ClN2O/c13-10-2-4-11(5-3-10)16-12-6-1-9(7-14)8-15-12/h1-6,8H
InChIKey
DAHIOIPBXNVSIW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
60.48
TPSA
45.91

LogP / Solubility

WLOGP
3.4
MLOGP
2.99
XLogP3
3.1
Consensus LogP
3.16
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.22
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.71

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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