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CAS 1394964-34-1 Pyridine, 3,5-dichloro-2-(1-methylethoxy)- molecular structure lightbox
CAS RN: 1394964-34-1

Pyridine, 3,5-dichloro-2-(1-methylethoxy)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250409 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1394964-34-1
  • Purity/Analytical Methods: >99.0%
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1394964-34-1 / 3,5-dichloro-2-propan-2-yloxypyridine

Standard CAS: 1394964-34-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1394964-34-1
Multi CAS
No
Molecular Formula
C8H9Cl2NO
Molecular Weight
206.070000
Exact Mass
205.006119
SMILES
CC(C)OC1=C(C=C(C=N1)Cl)Cl
InChI
InChI=1S/C8H9Cl2NO/c1-5(2)12-8-7(10)3-6(9)4-11-8/h3-5H,1-2H3
InChIKey
CNVKZXVUPQCIKM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
50.02
TPSA
22.12

LogP / Solubility

WLOGP
3.18
MLOGP
2.8
XLogP3
3.2
Consensus LogP
3.06
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
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)
-1.72

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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