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CAS 1022094-44-5 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methoxypyridine(SALTDATA: FREE) molecular structure lightbox
CAS RN: 1022094-44-5

5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methoxypyridine(SALTDATA: FREE)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250611 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1022094-44-5
  • Purity/Analytical Methods: >99.0%
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1022094-44-5 / 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methoxypyridine

5-(5,5-DIMETHYL-1,3,2-DIOXABORINAN-2-YL)-2-METHOXYPYRIDINE | MFCD06801680 | AKOS004119291

Standard CAS: 1022094-44-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1022094-44-5
Multi CAS
No
Molecular Formula
C11H16BNO3
Molecular Weight
221.060000
Exact Mass
221.122324
SMILES
B1(OCC(CO1)(C)C)C2=CN=C(C=C2)OC
InChI
InChI=1S/C11H16BNO3/c1-11(2)7-15-12(16-8-11)9-4-5-10(14-3)13-6-9/h4-6H,7-8H2,1-3H3
InChIKey
SLCUIRTVNNRLFR-UHFFFAOYSA-N
Synonyms
5-(5,5-DIMETHYL-1,3,2-DIOXABORINAN-2-YL)-2-METHOXYPYRIDINE MFCD06801680 AKOS004119291 AB30063 BS-37084

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
61.86
TPSA
40.58

LogP / Solubility

WLOGP
0.86
MLOGP
0.76
XLogP3
0.86
Consensus LogP
0.83
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.05
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-3.46

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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