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CAS 1083057-12-8 tert-butyl 3-(3-methylpyridin-2-yl)benzoate molecular structure lightbox
CAS RN: 1083057-12-8

tert-butyl 3-(3-methylpyridin-2-yl)benzoate

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Batchno.20260503 25g Out of stock Inquiry
Batchno.20260418 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1083057-12-8
  • Purity/Analytical Methods: >99.0%
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1083057-12-8 / tert-butyl 3-(3-methyl-2-pyridinyl)benzoate

tert-Butyl 3-(3-methylpyridin-2-yl)benzoate | DTXSID00726990 | RefChem:383299

Standard CAS: 1083057-12-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1083057-12-8
Multi CAS
No
Molecular Formula
C17H19NO2
Molecular Weight
269.340000
Exact Mass
269.141579
SMILES
CC1=C(N=CC=C1)C2=CC(=CC=C2)C(=O)OC(C)(C)C
InChI
InChI=1S/C17H19NO2/c1-12-7-6-10-18-15(12)13-8-5-9-14(11-13)16(19)20-17(2,3)4/h5-11H,1-4H3
InChIKey
VNFCTMXMAKNWDJ-UHFFFAOYSA-N
Synonyms
tert-Butyl 3-(3-methylpyridin-2-yl)benzoate DTXSID00726990 RefChem:383299 DTXCID80677734 MFCD26383927

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
79.58
TPSA
39.19

LogP / Solubility

WLOGP
4.01
MLOGP
3.54
XLogP3
3.7
Consensus LogP
3.75
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.98
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.51

Drug-likeness / Medicinal Chemistry

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

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