CAS 850568-68-2|[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]boronic acid|2-(4-Boronobenzene)-5,6-dihydro-4H-1,3-oxazine|4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenylboronic acid|4-(5,6-Dihydro-4H-1,3-oxazi...

General Information

Structure

Molecular Formula

C₁₀H₁₂BNO₃

Molecular Mass

205.01818

Exact Mass

205.09102365

Charge

InChI

InChI=1S/C10H12BNO3/c13-11(14)9-4-2-8(3-5-9)10-12-6-1-7-15-10/h2-5,13-14H,1,6-7H2

InChIKey

OASSAUSIPZASKK-UHFFFAOYSA-N

Canonic Smiles

OB(c1ccc(cc1)C1=NCCCO1)O

Isomeric Smiles

B(c1ccc(cc1)C1=NCCCO1)(O)O

Calculated Properties

JChem

Acid pKa

8.634591

H Acceptors

H Donor

LogD (pH = 5.5)

1.3617964

LogD (pH = 7.4)

1.3557973

Log P

1.3805

Molar Refractivity

52.7479

Polarizability

21.575592

Polar Surface Area

62.05

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]boronic acid

IUPAC Traditional name

4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenylboronic acid

Synonyms

2-(4-Boronobenzene)-5,6-dihydro-4H-1,3-oxazine4-(5,6-Dihydro-4H-1,3-oxazin-2-yl)benzeneboronic acid 96%4-(5,6-二氢-4H-1,3-恶嗪-2-基)苯硼酸4-(5,6-Dihydro-4H-1,3-oxazin-2-yl)benzeneboronic acid2-(4-Boronophenyl)-5,6-dihydro-4H-1,3-oxazine2-(4-BORONOPHENYL)-5,6-DIHYDRO-4H-1,3-OXAZINE

Names and Identifiers

Registration numbers

CAS Number

PubChem SID

PubChem CID

MDL Number

Registration numbers

Properties