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CAS 138647-52-6 tert-butyl 4-(4-fluorophenyl)-5,6-dihydropyridine-1(2H)-carboxylate molecular structure lightbox
CAS RN: 138647-52-6

tert-butyl 4-(4-fluorophenyl)-5,6-dihydropyridine-1(2H)-carboxylate

  • Product code: SSC-048627
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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 138647-52-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

138647-52-6 / tert-butyl 4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

Standard CAS: 138647-52-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
138647-52-6
Multi CAS
No
Molecular Formula
C16H20FNO2
Molecular Weight
277.330000
Exact Mass
277.147807
SMILES
CC(C)(C)OC(=O)N1CCC(=CC1)C2=CC=C(C=C2)F
InChI
InChI=1S/C16H20FNO2/c1-16(2,3)20-15(19)18-10-8-13(9-11-18)12-4-6-14(17)7-5-12/h4-8H,9-11H2,1-3H3
InChIKey
HZAIAGSNZQGTKD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
76.8
TPSA
29.54

LogP / Solubility

WLOGP
3.85
MLOGP
3.4
XLogP3
3.1
Consensus LogP
3.45
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.78
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.68

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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