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CAS 1042917-44-1 2-[4-(Boc-aMino)-1-piperidinyl]pyridine-5-boronic acid pinacol ester molecular structure lightbox
CAS RN: 1042917-44-1

2-[4-(Boc-aMino)-1-piperidinyl]pyridine-5-boronic acid pinacol ester

  • Product code: SSC-006048
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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 1042917-44-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1042917-44-1 / tert-butyl N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-yl]carbamate

tert-Butyl (1-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperidin-4-yl)carbamate | MFCD13195039 | Carbamic acid, N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-4-piperidinyl]-, 1,1-dimethylethyl ester

Standard CAS: 1042917-44-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1042917-44-1
Multi CAS
No
Molecular Formula
C21H34BN3O4
Molecular Weight
403.300000
Exact Mass
403.264237
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(C=C2)N3CCC(CC3)NC(=O)OC(C)(C)C
InChI
InChI=1S/C21H34BN3O4/c1-19(2,3)27-18(26)24-16-10-12-25(13-11-16)17-9-8-15(14-23-17)22-28-20(4,5)21(6,7)29-22/h8-9,14,16H,10-13H2,1-7H3,(H,24,26)
InChIKey
JGRVQSYVAOLRKS-UHFFFAOYSA-N
Synonyms
tert-Butyl (1-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperidin-4-yl)carbamate MFCD13195039 Carbamic acid, N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-4-piperidinyl]-, 1,1-dimethylethyl ester tert-butyl N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperidin-4-yl]carbamate tert-butyl(1-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperidin-4-yl)carbamate

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
114.56
TPSA
72.92

LogP / Solubility

WLOGP
2.87
MLOGP
2.55
XLogP3
2.87
Consensus LogP
2.76
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
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)
-3.14

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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