CAS 339008-32-1|2-(6-Chloro-3-pyridazinyl)-2-(4-methylphenyl)-acetonitrile|2-(6-chloropyridazin-3-yl)-2-(4-methylphenyl)acetonitrile|2-(6-chloropyridazin-3-yl)-2-(4-methylphenyl)acetonitrile|6-Chlor...

General Information

Structure

Molecular Formula

C₁₃H₁₀ClN₃

Molecular Mass

243.6916

Exact Mass

243.05632502

Charge

InChI

InChI=1S/C13H10ClN3/c1-9-2-4-10(5-3-9)11(8-15)12-6-7-13(14)17-16-12/h2-7,11H,1H3

InChIKey

BSXPVUKZVCIWHG-UHFFFAOYSA-N

Canonic Smiles

N#CC(c1ccc(nn1)Cl)c1ccc(cc1)C

Isomeric Smiles

n1nc(ccc1C(c1ccc(cc1)C)C#N)Cl

Calculated Properties

JChem

Acid pKa

10.833428

H Acceptors

H Donor

LogD (pH = 5.5)

2.8717823

LogD (pH = 7.4)

2.8716245

Log P

2.8717844

Molar Refractivity

69.2561

Polarizability

25.36882

Polar Surface Area

49.57

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

2-(6-Chloro-3-pyridazinyl)-2-(4-methylphenyl)-acetonitrile6-Chloro-alpha-(4-methylphenyl)-3-pyridazineacetonitrile6-氯-α-(4-甲基苯基)-3-哒嗪乙腈2-(6-chloro-3-pyridazinyl)-2-(4-methylphenyl)acetonitrilealpha-(6-Chloro-3-pyridazinyl)-4-methylphenylacetonitrile

IUPAC name

2-(6-chloropyridazin-3-yl)-2-(4-methylphenyl)acetonitrile

IUPAC Traditional name

2-(6-chloropyridazin-3-yl)-2-(4-methylphenyl)acetonitrile

Names and Identifiers

Registration numbers

CAS Number

339008-32-1

MDL Number

MFCD00214777

PubChem SID

162045379