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CAS 1211531-16-6 1(2H)-Pyridinecarboxylic acid, 3,6-dihydro-5-Methyl-, 1,1-diMethylethyl ester molecular structure lightbox
CAS RN: 1211531-16-6

1(2H)-Pyridinecarboxylic acid, 3,6-dihydro-5-Methyl-, 1,1-diMethylethyl ester

  • Product code: SSC-022652
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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 1211531-16-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1211531-16-6 / tert-butyl 5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-Butyl 3-methyl-5,6-dihydropyridine-1(2H)-carboxylate | tert-butyl 5-methyl-1,2,3,6-tetrahydropyridine-1-carboxylate | tert-butyl 5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

Standard CAS: 1211531-16-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1211531-16-6
Multi CAS
No
Molecular Formula
C11H19NO2
Molecular Weight
197.270000
Exact Mass
197.141579
SMILES
CC1=CCCN(C1)C(=O)OC(C)(C)C
InChI
InChI=1S/C11H19NO2/c1-9-6-5-7-12(8-9)10(13)14-11(2,3)4/h6H,5,7-8H2,1-4H3
InChIKey
CGTRFKXCKHZQAV-UHFFFAOYSA-N
Synonyms
tert-Butyl 3-methyl-5,6-dihydropyridine-1(2H)-carboxylate tert-butyl 5-methyl-1,2,3,6-tetrahydropyridine-1-carboxylate tert-butyl 5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate MFCD19703948 1(2H)-Pyridinecarboxylic acid, 3,6-dihydro-5-methyl-, 1,1-dimethylethyl ester

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.73
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
56.18
TPSA
29.54

LogP / Solubility

WLOGP
2.57
MLOGP
2.26
XLogP3
1.7
Consensus LogP
2.18
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.08
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)
-2.1

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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