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CAS 1269025-34-4 tert-Butyl 4-(2-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate molecular structure lightbox
CAS RN: 1269025-34-4

tert-Butyl 4-(2-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

  • Product code: SSC-034187
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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 1269025-34-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

1269025-34-4 / tert-butyl 4-(2-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

Standard CAS: 1269025-34-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1269025-34-4
Multi CAS
No
Molecular Formula
C16H21NO3
Molecular Weight
275.340000
Exact Mass
275.152144
SMILES
CC(C)(C)OC(=O)N1CCC(=CC1)C2=CC=CC=C2O
InChI
InChI=1S/C16H21NO3/c1-16(2,3)20-15(19)17-10-8-12(9-11-17)13-6-4-5-7-14(13)18/h4-8,18H,9-11H2,1-3H3
InChIKey
BHJRWBQKTOWRSI-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
3
H-bond donors
1
Molar refractivity
78.51
TPSA
49.77

LogP / Solubility

WLOGP
3.42
MLOGP
3.02
XLogP3
2.6
Consensus LogP
3.01
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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