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83184-01-4 molecular structure
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3-(1H-imidazol-5-yl)aniline

ChemBase ID: 308963
Molecular Formular: C9H9N3
Molecular Mass: 159.18786
Monoisotopic Mass: 159.0796473
SMILES and InChIs

SMILES:
c1([nH]cnc1)c1cc(N)ccc1
Canonical SMILES:
Nc1cccc(c1)c1cnc[nH]1
InChI:
InChI=1S/C9H9N3/c10-8-3-1-2-7(4-8)9-5-11-6-12-9/h1-6H,10H2,(H,11,12)
InChIKey:
OEIQSFWIRHWDIL-UHFFFAOYSA-N

Cite this record

CBID:308963 http://www.chembase.cn/molecule-308963.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1H-imidazol-5-yl)aniline
IUPAC Traditional name
3-(3H-imidazol-4-yl)aniline
Synonyms
3-(1H-imidazol-5-yl)aniline
CAS Number
83184-01-4
MDL Number
MFCD08669130

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.075537145  LogD (pH = 7.4) 0.54595566 
Log P 0.59307635  Molar Refractivity 48.7269 cm3
Polarizability 19.268154 Å3 Polar Surface Area 54.7 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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