CAS 374537-98-1|5-Formyl-4-methylthiophene-2-boronic acid 1,3-propanediol cyclic ester|5-(1,3,2-dioxaborinan-2-yl)-3-methylthiophene-2-carbaldehyde|5-(1,3,2-dioxaborinan-2-yl)-3-methylthiophene-2-ca...

General Information

Structure

Molecular Formula

C₉H₁₁BO₃S

Molecular Mass

210.05784

Exact Mass

210.05219561

Charge

InChI

InChI=1S/C9H11BO3S/c1-7-5-9(14-8(7)6-11)10-12-3-2-4-13-10/h5-6H,2-4H2,1H3

InChIKey

HWKMZYCWSDPJQH-UHFFFAOYSA-N

Canonic Smiles

O=Cc1sc(cc1C)B1OCCCO1

Isomeric Smiles

c1(B2OCCCO2)sc(c(c1)C)C=O

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.8597

LogD (pH = 7.4)

2.8597

Log P

2.8597

Molar Refractivity

50.1395

Polarizability

20.846409

Polar Surface Area

35.53

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

5-Formyl-4-methylthiophene-2-boronic acid 1,3-propanediol cyclic ester5-(1,3,2-Dioxaborinan-2-yl)-3-methylthiophene-2-carboxaldehyde5-Formyl-4-methylthiophene-2-boronic acid 1,3-propanediol ester2-(2-Formyl-3-methylthien-5-yl)-1,3,2-dioxaborinane5-甲酰基-4-甲基噻吩-2-硼酸 1,3-丙二醇酯

IUPAC name

5-(1,3,2-dioxaborinan-2-yl)-3-methylthiophene-2-carbaldehyde

IUPAC Traditional name

5-(1,3,2-dioxaborinan-2-yl)-3-methylthiophene-2-carbaldehyde

Names and Identifiers

Registration numbers

MDL Number

MFCD02093958

CAS Number

374537-98-1

PubChem SID

162030219