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CAS 1000518-77-3 2-(5-methylpyridin-3-yl)acetic acid molecular structure lightbox
CAS RN: 1000518-77-3

2-(5-methylpyridin-3-yl)acetic acid

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Batchno.20250222 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1000518-77-3
  • Purity/Analytical Methods: >99.0%
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1000518-77-3 / 2-(5-methyl-3-pyridinyl)acetic acid

2-(5-methylpyridin-3-yl)acetic acid | 1000518-77-3 | MFCD09925346

Standard CAS: 1000518-77-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1000518-77-3
Multi CAS
Yes
Molecular Formula
C8H9NO2
Molecular Weight
151.160000
Exact Mass
151.063329
SMILES
CC1=CC(=CN=C1)CC(=O)O
InChI
InChI=1S/C8H9NO2/c1-6-2-7(3-8(10)11)5-9-4-6/h2,4-5H,3H2,1H3,(H,10,11)
InChIKey
CNQAFBFTQKCRFV-UHFFFAOYSA-N
Synonyms
2-(5-methylpyridin-3-yl)acetic acid 1000518-77-3 MFCD09925346 3-Pyridineacetic acid, 5-methyl- SCHEMBL3721675

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.31
TPSA
50.19

LogP / Solubility

WLOGP
1.02
MLOGP
0.89
XLogP3
0.7
Consensus LogP
0.87
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-1.53
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
Class (SILICOS-IT)
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)
-2.92

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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