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CAS 1003043-58-0 (2-(4-Methylpiperazin-1-yl)pyridin-4-yl)boronic acid molecular structure lightbox
CAS RN: 1003043-58-0

(2-(4-Methylpiperazin-1-yl)pyridin-4-yl)boronic acid

  • Product code: SSC-000801
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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: 0.25g
  • Available purity: ＞97%
  • 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 1003043-58-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Beijing Inquiry

1003043-58-0 / [2-(4-methylpiperazin-1-yl)-4-pyridinyl]boronic acid

2-(4-methylpiperazin-1-yl)pyridin-4-ylboronic acid | (2-(4-Methylpiperazin-1-yl)pyridin-4-yl)boronic acid | [2-(4-methylpiperazin-1-yl)pyridin-4-yl]boronic acid

Standard CAS: 1003043-58-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1003043-58-0
Multi CAS
No
Molecular Formula
C10H16BN3O2
Molecular Weight
221.070000
Exact Mass
221.133557
SMILES
B(C1=CC(=NC=C1)N2CCN(CC2)C)(O)O
InChI
InChI=1S/C10H16BN3O2/c1-13-4-6-14(7-5-13)10-8-9(11(15)16)2-3-12-10/h2-3,8,15-16H,4-7H2,1H3
InChIKey
OHIQMSCWKOHFJR-UHFFFAOYSA-N
Synonyms
2-(4-methylpiperazin-1-yl)pyridin-4-ylboronic acid (2-(4-Methylpiperazin-1-yl)pyridin-4-yl)boronic acid [2-(4-methylpiperazin-1-yl)pyridin-4-yl]boronic acid MFCD18261479 2-(N-Methylpiperazin-1-yl)pyridine-4-boronic acid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
63.77
TPSA
59.83

LogP / Solubility

WLOGP
-1.49
MLOGP
-1.31
XLogP3
-1.49
Consensus LogP
-1.43
Log S (ESOL)
-0.42
Class (ESOL)
Very soluble
Log S (Ali)
-0.3
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.1
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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