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CAS 1393822-92-8 Lithium (5-methoxypyridin-2-yl)trihydroxyborate molecular structure lightbox
CAS RN: 1393822-92-8

Lithium (5-methoxypyridin-2-yl)trihydroxyborate

  • Product code: SSC-049957
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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 1393822-92-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1393822-92-8 / lithium trihydroxy-(5-methoxy-2-pyridinyl)boranuide

Standard CAS: 1393822-92-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1393822-92-8
Multi CAS
No
Molecular Formula
C6H9BLiNO4
Molecular Weight
176.900000
Exact Mass
177.078466
SMILES
[Li+].[B-](C1=NC=C(C=C1)OC)(O)(O)O
InChI
InChI=1S/C6H9BNO4.Li/c1-12-5-2-3-6(8-4-5)7(9,10)11;/h2-4,9-11H,1H3;/q-1;+1
InChIKey
VGVDKTFIYZHOIT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
42.83
TPSA
82.81

LogP / Solubility

WLOGP
-4.78
MLOGP
-4.21
XLogP3
-4.78
Consensus LogP
-4.59
Log S (ESOL)
1.87
Class (ESOL)
Highly soluble
Log S (Ali)
2.44
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.92
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)
-7.19

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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