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CAS 1092119-20-4 6-pivalamidopyridine-3-boronic acid pinacol ester molecular structure lightbox
CAS RN: 1092119-20-4

6-pivalamidopyridine-3-boronic acid pinacol ester

  • Product code: SSC-010286
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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 1092119-20-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1092119-20-4 / 2,2-dimethyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide

N-(5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)pivalamide | 6-Pivalamidopyridine-3-boronic Acid Pinacol Ester | 2,2-dimethyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]propanamide

Standard CAS: 1092119-20-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1092119-20-4
Multi CAS
No
Molecular Formula
C16H25BN2O3
Molecular Weight
304.200000
Exact Mass
304.195823
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(C=C2)NC(=O)C(C)(C)C
InChI
InChI=1S/C16H25BN2O3/c1-14(2,3)13(20)19-12-9-8-11(10-18-12)17-21-15(4,5)16(6,7)22-17/h8-10H,1-7H3,(H,18,19,20)
InChIKey
VEJSJRSRWKQFCJ-UHFFFAOYSA-N
Synonyms
N-(5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)pivalamide 6-Pivalamidopyridine-3-boronic Acid Pinacol Ester 2,2-dimethyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]propanamide MFCD13191341 6-(PIVALAMIDO)PYRIDINE-3-BORONIC ACID PINACOL ESTER

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
88.04
TPSA
60.45

LogP / Solubility

WLOGP
2.37
MLOGP
2.09
XLogP3
2.37
Consensus LogP
2.28
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly 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
No
Log Kp (skin permeation)
-2.9

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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