CAS 1218790-54-5|6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,5]oxadiazolo[3,4-b]pyridine|[1,2,5]Oxadiazolo[3,4-b]pyridine-6-boronic acid, pinacol ester|6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,...

General Information

Structure

Molecular Formula

C₁₁H₁₄BN₃O₃

Molecular Mass

247.05816

Exact Mass

247.11282172

Charge

InChI

InChI=1S/C11H14BN3O3/c1-10(2)11(3,4)17-12(16-10)7-5-8-9(13-6-7)15-18-14-8/h5-6H,1-4H3

InChIKey

WWVCWPSNDSQGJQ-UHFFFAOYSA-N

Canonic Smiles

CC1(C)OB(OC1(C)C)c1cnc2c(c1)non2

Isomeric Smiles

B1(c2cc3nonc3nc2)OC(C(O1)(C)C)(C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.6806

LogD (pH = 7.4)

2.6806

Log P

2.6806

Molar Refractivity

61.2058

Polarizability

25.119568

Polar Surface Area

70.27

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

[1,2,5]Oxadiazolo[3,4-b]pyridine-6-boronic acid, pinacol ester6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,5]oxadiazolo[3,4-b]pyridine[1,2,5]噁二唑并[3,4-b]吡啶-6-基硼酸频哪醇酯[1,2,5]Oxadiazolo[3,4-b]pyridin-6-ylboronic acid pinacol ester6-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)-[1,2,5]噁二唑并[3,4-b]吡啶

IUPAC name

6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,5]oxadiazolo[3,4-b]pyridine

IUPAC Traditional name

6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,5]oxadiazolo[3,4-b]pyridine

Names and Identifiers

Registration numbers

CAS Number

1218790-54-5

MDL Number

MFCD11867869

PubChem SID

162104572