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CAS 1196073-28-5 Methyl 4,6-dichloro-2-methylnicotinate molecular structure lightbox
CAS RN: 1196073-28-5

Methyl 4,6-dichloro-2-methylnicotinate

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Batchno.20251216 100mg / 250mg / 500mg / 1g / 5g / 10g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1196073-28-5
  • Purity/Analytical Methods: >99.0%
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1196073-28-5 / methyl 4,6-dichloro-2-methylpyridine-3-carboxylate

Methyl 4,6-dichloro-2-methylnicotinate | methyl 4,6-dichloro-2-methylpyridine-3-carboxylate | SCHEMBL12380495

Standard CAS: 1196073-28-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1196073-28-5
Multi CAS
No
Molecular Formula
C8H7Cl2NO2
Molecular Weight
220.050000
Exact Mass
218.985384
SMILES
CC1=C(C(=CC(=N1)Cl)Cl)C(=O)OC
InChI
InChI=1S/C8H7Cl2NO2/c1-4-7(8(12)13-2)5(9)3-6(10)11-4/h3H,1-2H3
InChIKey
HTVAJMUKCKPSHB-UHFFFAOYSA-N
Synonyms
Methyl 4,6-dichloro-2-methylnicotinate methyl 4,6-dichloro-2-methylpyridine-3-carboxylate SCHEMBL12380495 MFCD22683893 AKOS024090702

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
50.33
TPSA
39.19

LogP / Solubility

WLOGP
2.48
MLOGP
2.19
XLogP3
2.7
Consensus LogP
2.46
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
Class (SILICOS-IT)
Poorly 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)
-2.3

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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