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CAS 119715-66-1 Methyl 4-Methyl-6-phenylpicolinate molecular structure lightbox
CAS RN: 119715-66-1

Methyl 4-Methyl-6-phenylpicolinate

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Batchno.20260521 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
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  • Product code: starshine_CAS119715-66-1
  • Purity/Analytical Methods: >99.0%
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119715-66-1 / methyl 4-methyl-6-phenylpyridine-2-carboxylate

Methyl 4-methyl-6-phenylpicolinate | METHYL 4-METHYL-6-PHENYLPYRIDINE-2-CARBOXYLATE | 2-Pyridinecarboxylic acid, 4-methyl-6-phenyl-, methyl ester

Standard CAS: 119715-66-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
119715-66-1
Multi CAS
No
Molecular Formula
C14H13NO2
Molecular Weight
227.260000
Exact Mass
227.094629
SMILES
CC1=CC(=NC(=C1)C(=O)OC)C2=CC=CC=C2
InChI
InChI=1S/C14H13NO2/c1-10-8-12(11-6-4-3-5-7-11)15-13(9-10)14(16)17-2/h3-9H,1-2H3
InChIKey
RXEBDJMYLFMGKI-UHFFFAOYSA-N
Synonyms
Methyl 4-methyl-6-phenylpicolinate METHYL 4-METHYL-6-PHENYLPYRIDINE-2-CARBOXYLATE 2-Pyridinecarboxylic acid, 4-methyl-6-phenyl-, methyl ester MFCD27938857 Methyl4-methyl-6-phenylpicolinate

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
65.75
TPSA
39.19

LogP / Solubility

WLOGP
2.84
MLOGP
2.51
XLogP3
3.1
Consensus LogP
2.82
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09

Drug-likeness / Medicinal Chemistry

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

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