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879072-98-7 molecular structure
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3-(2-methylpyrimidin-4-yl)benzonitrile

ChemBase ID: 796737
Molecular Formular: C12H9N3
Molecular Mass: 195.21996
Monoisotopic Mass: 195.0796473
SMILES and InChIs

SMILES:
c1(cc(ccc1)c1ccnc(n1)C)C#N
Canonical SMILES:
N#Cc1cccc(c1)c1ccnc(n1)C
InChI:
InChI=1S/C12H9N3/c1-9-14-6-5-12(15-9)11-4-2-3-10(7-11)8-13/h2-7H,1H3
InChIKey:
WSWITJXSKDNKHY-UHFFFAOYSA-N

Cite this record

CBID:796737 http://www.chembase.cn/molecule-796737.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-methylpyrimidin-4-yl)benzonitrile
IUPAC Traditional name
3-(2-methylpyrimidin-4-yl)benzonitrile
Synonyms
3-(2-MethylpyriMidin-4-yl)benzonitrile
CAS Number
879072-98-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O4126 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O4126 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4508293  LogD (pH = 7.4) 2.4523835 
Log P 2.4524033  Molar Refractivity 57.8325 cm3
Polarizability 23.127102 Å3 Polar Surface Area 49.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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