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CAS 3697-38-9 2-carboxy-1-methylpyridinium chloride molecular structure lightbox
CAS RN: 3697-38-9

2-carboxy-1-methylpyridinium chloride

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Batchno.20251004 25mg / 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS3697-38-9
  • Purity/Analytical Methods: >99.0%
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3697-38-9 / 1-methylpyridin-1-ium-2-carboxylate;hydrochloride

Standard CAS: 3697-38-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3697-38-9
Multi CAS
Yes
Molecular Formula
C7H8CLNO2
Molecular Weight
173.600000
Exact Mass
173.024356
InChI
InChI=1S/C7H7NO2.ClH/c1-8-5-3-2-4-6(8)7(9)10;/h2-5H,1H3;1H
InChIKey
WIPNUQPJVZZAOG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
39.2
TPSA
44.01

LogP / Solubility

WLOGP
-0.7
MLOGP
-0.62
XLogP3
-0.7
Consensus LogP
-0.67
Log S (ESOL)
-0.81
Class (ESOL)
Very soluble
Log S (Ali)
-0.48
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.32
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.28

Drug-likeness / Medicinal Chemistry

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

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