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CAS 1218790-56-7 5-(Pyrrolidin-1-yl)pyridin-3-ylboronic acid molecular structure lightbox
CAS RN: 1218790-56-7

5-(Pyrrolidin-1-yl)pyridin-3-ylboronic acid

  • Product code: SSC-024660
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1218790-56-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Shenzhen Inquiry
0.25g >95% 5 In Stock Beijing Inquiry
1g >95% 5 In Stock Shanghai Inquiry

1218790-56-7 / (5-pyrrolidin-1-yl-3-pyridinyl)boronic acid

Standard CAS: 1218790-56-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1218790-56-7
Multi CAS
No
Molecular Formula
C9H13BN2O2
Molecular Weight
192.030000
Exact Mass
192.107008
SMILES
B(C1=CC(=CN=C1)N2CCCC2)(O)O
InChI
InChI=1S/C9H13BN2O2/c13-10(14)8-5-9(7-11-6-8)12-3-1-2-4-12/h5-7,13-14H,1-4H2
InChIKey
QCIRMYSMZJXOCD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
55.51
TPSA
56.59

LogP / Solubility

WLOGP
-0.64
MLOGP
-0.56
XLogP3
-0.64
Consensus LogP
-0.61
Log S (ESOL)
-0.81
Class (ESOL)
Very soluble
Log S (Ali)
-0.67
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.62
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.34

Drug-likeness / Medicinal Chemistry

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

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