CAS 50593-92-5|5-bromo-2-(methylsulfanyl)pyrimidine-4-carboxylic acid|5-Bromo-2-(methylsulfanyl)-4-pyrimidine-carboxylic acid|5-bromo-2-(methylsulfanyl)pyrimidine-4-carboxylic acid|5-Bromo-2-(methyl...

General Information

Structure

Molecular Formula

C₆H₅BrN₂O₂S

Molecular Mass

249.0851

Exact Mass

247.92551041

Charge

InChI

InChI=1S/C6H5BrN2O2S/c1-12-6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)

InChIKey

YJEWVVYJOJJLBP-UHFFFAOYSA-N

Canonic Smiles

CSc1ncc(c(n1)C(=O)O)Br

Isomeric Smiles

c1(nc(ncc1Br)SC)C(=O)O

Calculated Properties

JChem

Acid pKa

3.1551027

H Acceptors

H Donor

LogD (pH = 5.5)

-0.15450051

LogD (pH = 7.4)

-1.2847848

Log P

2.1689246

Molar Refractivity

49.9342

Polarizability

18.901567

Polar Surface Area

63.08

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

5-bromo-2-(methylsulfanyl)pyrimidine-4-carboxylic acid

IUPAC Traditional name

5-bromo-2-(methylsulfanyl)pyrimidine-4-carboxylic acid

Synonyms

5-Bromo-2-(methylsulfanyl)-4-pyrimidine-carboxylic acid5-Bromo-2-(methylsulphanyl)pyrimidine-4-carboxylic acid5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid5-bromo-2-(methylsulfanyl)-4-pyrimidinecarboxylic acid4-Pyrimidinecarboxylic acid, 5-bromo-2-(methylthio)-5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid5-溴-2-(甲巯基)-4-嘧啶甲酸

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers

Properties