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57356-49-7 molecular structure
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N-phenylpyrimidin-2-amine

ChemBase ID: 64322
Molecular Formular: C10H9N3
Molecular Mass: 171.19856
Monoisotopic Mass: 171.0796473
SMILES and InChIs

SMILES:
c1(ncccn1)Nc1ccccc1
Canonical SMILES:
c1ccc(cc1)Nc1ncccn1
InChI:
InChI=1S/C10H9N3/c1-2-5-9(6-3-1)13-10-11-7-4-8-12-10/h1-8H,(H,11,12,13)
InChIKey:
XGXNTJHZPBRBHJ-UHFFFAOYSA-N

Cite this record

CBID:64322 http://www.chembase.cn/molecule-64322.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-phenylpyrimidin-2-amine
IUPAC Traditional name
N-phenylpyrimidin-2-amine
Synonyms
N-phenylpyrimidin-2-amine
2-(N-Anilino)pyrimidine
CAS Number
57356-49-7
MDL Number
MFCD01646270
PubChem SID
162030061
PubChem CID
11643997

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11643997 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.40226  H Acceptors
H Donor LogD (pH = 5.5) 2.1682384 
LogD (pH = 7.4) 2.1684442  Log P 2.1684473 
Molar Refractivity 51.1545 cm3 Polarizability 19.27326 Å3
Polar Surface Area 37.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
107 - 109°C expand Show data source
Hydrophobicity(logP)
2.478 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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