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CAS 1073354-54-7 2-(4-BOC-PIPERAZIN-1-YL)-3-METHYLPYRIDINE-5-BORONIC ACID PINACOL ESTER molecular structure lightbox
CAS RN: 1073354-54-7

2-(4-BOC-PIPERAZIN-1-YL)-3-METHYLPYRIDINE-5-BORONIC ACID PINACOL ESTER

  • Product code: SSC-008911
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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 1073354-54-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1073354-54-7 / tert-butyl 4-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate

tert-Butyl 4-(3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine-1-carboxylate | 2-(4-BOC-PIPERAZIN-1-YL)-3-METHYLPYRIDINE-5-BORONIC ACID PINACOL ESTER | MFCD08064052

Standard CAS: 1073354-54-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1073354-54-7
Multi CAS
Yes
Molecular Formula
C21H34BN3O4
Molecular Weight
403.300000
Exact Mass
403.264237
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(N=C2)N3CCN(CC3)C(=O)OC(C)(C)C)C
InChI
InChI=1S/C21H34BN3O4/c1-15-13-16(22-28-20(5,6)21(7,8)29-22)14-23-17(15)24-9-11-25(12-10-24)18(26)27-19(2,3)4/h13-14H,9-12H2,1-8H3
InChIKey
OQIMQZMFVHOVSR-UHFFFAOYSA-N
Synonyms
tert-Butyl 4-(3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine-1-carboxylate 2-(4-BOC-PIPERAZIN-1-YL)-3-METHYLPYRIDINE-5-BORONIC ACID PINACOL ESTER MFCD08064052 tert-butyl 4-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate 2-[4-(N-Boc)piperazin-1-yl]-3-methylpyridine-5-boronic acid pinacol ester

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
114.71
TPSA
64.13

LogP / Solubility

WLOGP
2.75
MLOGP
2.44
XLogP3
2.75
Consensus LogP
2.65
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
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)
-3.23

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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