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

ChemBase ID: 245761
Molecular Formular: C12H13ClN2
Molecular Mass: 220.69802
Monoisotopic Mass: 220.07672611
SMILES and InChIs

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

Cite this record

CBID:245761 http://www.chembase.cn/molecule-245761.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
phenyl(pyridin-4-yl)methanamine hydrochloride
IUPAC Traditional name
phenyl(pyridin-4-yl)methanamine hydrochloride
Synonyms
1-phenyl-1-pyridin-4-ylmethanamine hydrochloride
CAS Number
58088-57-6
MDL Number
MFCD08445296
PubChem SID
164301671
PubChem CID
20848000

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-12388 external link Add to cart Please log in.
Data Source Data ID
PubChem 20848000 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 Product Information Bioassay(PubChem)
Melting Point
186 - 188°C expand Show data source
Hydrophobicity(logP)
0.945 expand Show data source
Purity
95% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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