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CAS 1491150-55-0 5-(ethoxycarbonyl)-6-chloropyridine-3-carboxylic acid molecular structure lightbox
CAS RN: 1491150-55-0

5-(ethoxycarbonyl)-6-chloropyridine-3-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251018 50mg / 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1491150-55-0
  • Purity/Analytical Methods: >99.0%
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1491150-55-0 / 6-chloro-5-ethoxycarbonylpyridine-3-carboxylic acid

Standard CAS: 1491150-55-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1491150-55-0
Multi CAS
No
Molecular Formula
C9H8ClNO4
Molecular Weight
229.620000
Exact Mass
229.014185
SMILES
CCOC(=O)C1=C(N=CC(=C1)C(=O)O)Cl
InChI
InChI=1S/C9H8ClNO4/c1-2-15-9(14)6-3-5(8(12)13)4-11-7(6)10/h3-4H,2H2,1H3,(H,12,13)
InChIKey
DLYYZSOHTWTXRX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.16
TPSA
76.49

LogP / Solubility

WLOGP
1.61
MLOGP
1.42
XLogP3
1.6
Consensus LogP
1.54
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately 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)
-2.98

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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