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CAS 800401-66-5 ETHYL 3-(2-CHLORO-5-NITROPYRIDIN-4-YL)-2-OXOPROPANOATE molecular structure lightbox
CAS RN: 800401-66-5

ETHYL 3-(2-CHLORO-5-NITROPYRIDIN-4-YL)-2-OXOPROPANOATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250608 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS800401-66-5
  • Purity/Analytical Methods: >99.0%
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800401-66-5 / ethyl 3-(2-chloro-5-nitro-4-pyridinyl)-2-oxopropanoate

Standard CAS: 800401-66-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
800401-66-5
Multi CAS
Yes
Molecular Formula
C10H9CLN2O5
Molecular Weight
272.640000
Exact Mass
272.019999
InChI
InChI=1S/C10H9ClN2O5/c1-2-18-10(15)8(14)3-6-4-9(11)12-5-7(6)13(16)17/h4-5H,2-3H2,1H3
InChIKey
QMPFDBOEONYNNO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
61.25
TPSA
99.4

LogP / Solubility

WLOGP
1.32
MLOGP
1.17
XLogP3
1.7
Consensus LogP
1.4
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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