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CAS 17874-78-1 6-(Ethoxycarbonyl)nicotinic acid molecular structure lightbox
CAS RN: 17874-78-1

6-(Ethoxycarbonyl)nicotinic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250624 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS17874-78-1
  • Purity/Analytical Methods: >99.0%
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17874-78-1 / 6-ethoxycarbonylpyridine-3-carboxylic acid

Standard CAS: 17874-78-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17874-78-1
Multi CAS
No
Molecular Formula
C9H9NO4
Molecular Weight
195.170000
Exact Mass
195.053158
SMILES
CCOC(=O)C1=NC=C(C=C1)C(=O)O
InChI
InChI=1S/C9H9NO4/c1-2-14-9(13)7-4-3-6(5-10-7)8(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKey
WCLCDQBGCADVSY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
47.15
TPSA
76.49

LogP / Solubility

WLOGP
0.96
MLOGP
0.84
XLogP3
0.9
Consensus LogP
0.9
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
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)
-3.23

Drug-likeness / Medicinal Chemistry

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

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