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CAS 1003043-67-1 6-(piperazin-1-yl)pyridin-3-ylboronic acid molecular structure lightbox
CAS RN: 1003043-67-1

6-(piperazin-1-yl)pyridin-3-ylboronic acid

  • Product code: SSC-000803
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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: ＞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 1003043-67-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1003043-67-1 / (6-piperazin-1-yl-3-pyridinyl)boronic acid

(6-(Piperazin-1-yl)pyridin-3-yl)boronic acid | 2-Piperazinopyridine-5-boronic acid | MFCD11975410

Standard CAS: 1003043-67-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1003043-67-1
Multi CAS
No
Molecular Formula
C9H14BN3O2
Molecular Weight
207.040000
Exact Mass
207.117907
SMILES
B(C1=CN=C(C=C1)N2CCNCC2)(O)O
InChI
InChI=1S/C9H14BN3O2/c14-10(15)8-1-2-9(12-7-8)13-5-3-11-4-6-13/h1-2,7,11,14-15H,3-6H2
InChIKey
JICCVPKLABRNMW-UHFFFAOYSA-N
Synonyms
(6-(Piperazin-1-yl)pyridin-3-yl)boronic acid 2-Piperazinopyridine-5-boronic acid MFCD11975410 (6-piperazin-1-ylpyridin-3-yl)boronic acid 6-(piperazin-1-yl)pyridin-3-ylboronic acid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
59.15
TPSA
68.62

LogP / Solubility

WLOGP
-1.83
MLOGP
-1.61
XLogP3
-1.83
Consensus LogP
-1.76
Log S (ESOL)
-0.14
Class (ESOL)
Very soluble
Log S (Ali)
0.06
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.27
Class (SILICOS-IT)
Highly 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)
-5.28

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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