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369652-04-0 molecular structure
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2-(1-phenyl-1H-pyrazol-4-yl)ethan-1-amine

ChemBase ID: 17128
Molecular Formular: C11H13N3
Molecular Mass: 187.24102
Monoisotopic Mass: 187.11094743
SMILES and InChIs

SMILES:
n1(c2ccccc2)cc(cn1)CCN
Canonical SMILES:
NCCc1cnn(c1)c1ccccc1
InChI:
InChI=1S/C11H13N3/c12-7-6-10-8-13-14(9-10)11-4-2-1-3-5-11/h1-5,8-9H,6-7,12H2
InChIKey:
XCVXHLSNYSXXEO-UHFFFAOYSA-N

Cite this record

CBID:17128 http://www.chembase.cn/molecule-17128.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1-phenyl-1H-pyrazol-4-yl)ethan-1-amine
IUPAC Traditional name
2-(1-phenylpyrazol-4-yl)ethanamine
Synonyms
2-(1-Phenyl-1H-pyrazol-4-yl)-ethylamine
2-(1-phenyl-1H-pyrazol-4-yl)ethanamine
CAS Number
369652-04-0
MDL Number
MFCD07186397
PubChem SID
160980435
PubChem CID
6484139

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6484139 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.52724  LogD (pH = 7.4) -0.7070609 
Log P 1.4734939  Molar Refractivity 57.6481 cm3
Polarizability 22.575584 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.257 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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