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58088-57-6 molecular structure
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phenyl(pyridin-4-yl)methanamine

ChemBase ID: 16456
Molecular Formular: C12H12N2
Molecular Mass: 184.23708
Monoisotopic Mass: 184.10004839
SMILES and InChIs

SMILES:
c1(C(c2ccncc2)N)ccccc1
Canonical SMILES:
NC(c1ccncc1)c1ccccc1
InChI:
InChI=1S/C12H12N2/c13-12(10-4-2-1-3-5-10)11-6-8-14-9-7-11/h1-9,12H,13H2
InChIKey:
DNIOUOCUBMTIDC-UHFFFAOYSA-N

Cite this record

CBID:16456 http://www.chembase.cn/molecule-16456.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
phenyl(pyridin-4-yl)methanamine
IUPAC Traditional name
phenyl(pyridin-4-yl)methanamine
Synonyms
C-Phenyl-C-pyridin-4-yl-methylamine
1-phenyl-1-pyridin-4-ylmethanamine
Phenyl(pyridin-4-yl)methanamine
CAS Number
58088-57-6
MDL Number
MFCD06589768
PubChem SID
160979763
PubChem CID
3124258

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3124258 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1942154  LogD (pH = 7.4) 0.22400853 
Log P 1.6655821  Molar Refractivity 56.6573 cm3
Polarizability 22.436573 Å3 Polar Surface Area 38.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
40 - 42°C expand Show data source
Hydrophobicity(logP)
0.945 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
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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