CAS 93-17-4|3,4-二甲氧基苯乙腈|(3,4-Dimethoxyphenyl)acetonitrile|(3,4-二甲氧苯基)乙腈|(3,4-Dimethoxyphenyl)acetonitrile|Homoveratronitrile|(3,4-Dimethoxyphenyl)acetonitrile|benzylcyanide,3,4-dimetho...

General Information

Structure

Molecular Formula

C₁₀H₁₁NO₂

Molecular Mass

177.19984

Exact Mass

177.0789786

Charge

InChI

InChI=1S/C10H11NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5H2,1-2H3

InChIKey

ASLSUMISAQDOOB-UHFFFAOYSA-N

Canonic Smiles

N#CCc1ccc(c(c1)OC)OC

Isomeric Smiles

N#CCc1cc(c(cc1)OC)OC

Calculated Properties

JChem

Acid pKa

13.910174

H Acceptors

H Donor

LogD (pH = 5.5)

1.3536004

LogD (pH = 7.4)

1.3536003

Log P

1.3536004

Molar Refractivity

49.2713

Polarizability

18.8871

Polar Surface Area

42.25

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

Homoveratronitrile3,4-二甲氧基苯乙腈(3,4-Dimethoxyphenyl)acetonitrile(3,4-Dimethoxyphenyl)acetonitrile(3,4-二甲氧苯基)乙腈(3,4-Dimethoxyphenyl)acetonitrile高藜芦腈(3,4-二甲氧苯基)乙腈3,4-DimethoxybenzylcyanideNSC 63243,4-Dimethoxybenzyl cyanideHomoveratronitrile2-(3,4-Dimethoxyphenyl)acetonitrile3,4-DimethoxybenzeneacetonitrileVeratryl Cyanide3,4-Dimethoxyphenylacetonitrile3,4-二甲氧基苯乙腈3,4-Dimethoxyphenylacetonitrile高藜芦腈VERATRYLCYANIDEHomoveratronitrile

IUPAC Traditional name

benzylcyanide,3,4-dimethoxy

IUPAC name

2-(3,4-dimethoxyphenyl)acetonitrile

Names and Identifiers

Registration numbers

PubChem SID

CAS Number

PubChem CID

MDL Number

Beilstein Number

EC Number

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

MP Biomedicals

05202826

MP Biomedicals Rare Chemical collection

Sigma Aldrich

126349

Packaging
100, 500 g in glass bottle

TRC

H669530

An impurity of Verapamil (V125000). An intermediate in the preparation of the muscle relaxant Papverine (P190500).

Molecule Details

References

PubChem Literature

From Data Sources

• Marek, E.M. et al.: Khim.-Farmat. Zhur., 17, 1377 (1983)

• Lacroix, P. et al.: J. Pharmac. Biomed. Anal., 9, 817 (1983)

• Reaction with dimethylamine in the presence of CuCl gives the N,N-dimethylamidine, which, on borohydride reduction, provides an efficient route to the N,N-dimethylphenethylamine: Tetrahedron Lett., 34, 6395 (1993); Org. Synth., 76, 133 (1998). The method is applicable to other alkyl nitriles and to both primary and secondary amines, providing a general route to secondary and tertiary amines from the corresponding nitriles: