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CAS 107756-09-2 tert-butyl 6-methylnicotinate molecular structure lightbox
CAS RN: 107756-09-2

tert-butyl 6-methylnicotinate

  • Product code: SSC-009168
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 107756-09-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

107756-09-2 / tert-butyl 6-methylpyridine-3-carboxylate

tert-butyl 6-methylnicotinate | tert-butyl 6-methylpyridine-3-carboxylate | MFCD19600038

Standard CAS: 107756-09-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
107756-09-2
Multi CAS
No
Molecular Formula
C11H15NO2
Molecular Weight
193.240000
Exact Mass
193.110279
SMILES
CC1=NC=C(C=C1)C(=O)OC(C)(C)C
InChI
InChI=1S/C11H15NO2/c1-8-5-6-9(7-12-8)10(13)14-11(2,3)4/h5-7H,1-4H3
InChIKey
JOFYPBKCGCROPB-UHFFFAOYSA-N
Synonyms
tert-butyl 6-methylnicotinate tert-butyl 6-methylpyridine-3-carboxylate MFCD19600038 1,1-Dimethylethyl 6-methyl-3-pyridinecarboxylate t-butyl 6-methylnicotinate

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
54.14
TPSA
39.19

LogP / Solubility

WLOGP
2.35
MLOGP
2.06
XLogP3
2.1
Consensus LogP
2.17
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately 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)
-2.23

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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