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CAS 1194488-90-8 1,3(2H)-Pyridinedicarboxylic acid, 5,6-dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, 1-(1,1-dimethylethyl) 3-ethyl ester molecular structure lightbox
CAS RN: 1194488-90-8

1,3(2H)-Pyridinedicarboxylic acid, 5,6-dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, 1-(1,1-dimethylethyl) 3-ethyl ester

  • Product code: SSC-019995
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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, 5g
  • 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 1194488-90-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

1194488-90-8 / 1-O-tert-butyl 5-O-ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-TERT-BUTYL 3-ETHYL 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-5,6-DIHYDROPYRIDINE-1,3(2H)-DICARBOXYLATE | 1,3(2H)-PYRIDINEDICARBOXYLIC ACID, 5,6-DIHYDRO-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-, 1-(1,1-DIMETHYLETHYL) 3-ETHYL ESTER | MFCD14635514

Standard CAS: 1194488-90-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1194488-90-8
Multi CAS
No
Molecular Formula
C19H32BNO6
Molecular Weight
381.300000
Exact Mass
381.232268
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(CN(CC2)C(=O)OC(C)(C)C)C(=O)OCC
InChI
InChI=1S/C19H32BNO6/c1-9-24-15(22)13-12-21(16(23)25-17(2,3)4)11-10-14(13)20-26-18(5,6)19(7,8)27-20/h9-12H2,1-8H3
InChIKey
VOAVTORWJQDFET-UHFFFAOYSA-N
Synonyms
1-TERT-BUTYL 3-ETHYL 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-5,6-DIHYDROPYRIDINE-1,3(2H)-DICARBOXYLATE 1,3(2H)-PYRIDINEDICARBOXYLIC ACID, 5,6-DIHYDRO-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-, 1-(1,1-DIMETHYLETHYL) 3-ETHYL ESTER MFCD14635514 1-(tert-Butyl) 3-ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridine-1,3(2H)-dicarboxylate 1-O-tert-butyl 5-O-ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.79
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
102.17
TPSA
74.3

LogP / Solubility

WLOGP
3.12
MLOGP
2.77
XLogP3
3.12
Consensus LogP
3
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.09
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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