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CAS 1167991-21-0 3,6-Dihydro-2H-pyridine-1-N-Boc-4-boronic acid neopentylglycol ester molecular structure lightbox
CAS RN: 1167991-21-0

3,6-Dihydro-2H-pyridine-1-N-Boc-4-boronic acid neopentylglycol ester

  • Product code: SSC-016704
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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: ≥98%
  • 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 1167991-21-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Beijing Inquiry

1167991-21-0 / tert-butyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

3,6-DIHYDRO-2H-PYRIDINE-1-N-BOC-4-BORONIC ACID NEOPENTYLGLYCOL ESTER | tert-butyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,6-dihydropyridine-1(2h)-carboxylate | tert-butyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

Standard CAS: 1167991-21-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1167991-21-0
Multi CAS
Yes
Molecular Formula
C15H26BNO4
Molecular Weight
295.180000
Exact Mass
295.195489
SMILES
B1(OCC(CO1)(C)C)C2=CCN(CC2)C(=O)OC(C)(C)C
InChI
InChI=1S/C15H26BNO4/c1-14(2,3)21-13(18)17-8-6-12(7-9-17)16-19-10-15(4,5)11-20-16/h6H,7-11H2,1-5H3
InChIKey
UFNYQCSGFXGPFD-UHFFFAOYSA-N
Synonyms
3,6-DIHYDRO-2H-PYRIDINE-1-N-BOC-4-BORONIC ACID NEOPENTYLGLYCOL ESTER tert-butyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,6-dihydropyridine-1(2h)-carboxylate tert-butyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate MFCD16628193 1(2H)-Pyridinecarboxylic acid, 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3,6-dihydro-, 1,1-dimethylethyl ester

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
81.95
TPSA
48

LogP / Solubility

WLOGP
2.65
MLOGP
2.35
XLogP3
2.65
Consensus LogP
2.55
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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