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CAS 1072952-38-5 2-(1,3-DIOXOLAN-2-YL)PYRIDINE-5-BORONIC ACID molecular structure lightbox
CAS RN: 1072952-38-5

2-(1,3-DIOXOLAN-2-YL)PYRIDINE-5-BORONIC ACID

  • Product code: SSC-008823
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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: 5g
  • 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 1072952-38-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1072952-38-5 / [6-(1,3-dioxolan-2-yl)-3-pyridinyl]boronic acid

(6-(1,3-Dioxolan-2-yl)pyridin-3-yl)boronic acid | 2-(1,3-DIOXOLAN-2-YL)PYRIDINE-5-BORONIC ACID | [6-(1,3-Dioxolan-2-yl)pyridin-3-yl]boronic acid

Standard CAS: 1072952-38-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072952-38-5
Multi CAS
No
Molecular Formula
C8H10BNO4
Molecular Weight
194.980000
Exact Mass
195.070288
SMILES
B(C1=CN=C(C=C1)C2OCCO2)(O)O
InChI
InChI=1S/C8H10BNO4/c11-9(12)6-1-2-7(10-5-6)8-13-3-4-14-8/h1-2,5,8,11-12H,3-4H2
InChIKey
CHBZOUJAMDSHIH-UHFFFAOYSA-N
Synonyms
(6-(1,3-Dioxolan-2-yl)pyridin-3-yl)boronic acid 2-(1,3-DIOXOLAN-2-YL)PYRIDINE-5-BORONIC ACID [6-(1,3-Dioxolan-2-yl)pyridin-3-yl]boronic acid MFCD06659509 6-(1,3-Dioxolan-2-yl)pyridine-3-boronic acid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
48.71
TPSA
71.81

LogP / Solubility

WLOGP
-1.19
MLOGP
-1.05
XLogP3
-1.19
Consensus LogP
-1.14
Log S (ESOL)
-0.48
Class (ESOL)
Very soluble
Log S (Ali)
-0.3
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.18
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)
-4.76

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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