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MFCD01333391 molecular structure
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4-(5-methylfuran-2-yl)aniline hydrochloride

ChemBase ID: 91726
Molecular Formular: C11H12ClNO
Molecular Mass: 209.67208
Monoisotopic Mass: 209.06074169
SMILES and InChIs

SMILES:
o1c(ccc1C)c1ccc(cc1)N.Cl
Canonical SMILES:
Nc1ccc(cc1)c1ccc(o1)C.Cl
InChI:
InChI=1S/C11H11NO.ClH/c1-8-2-7-11(13-8)9-3-5-10(12)6-4-9;/h2-7H,12H2,1H3;1H
InChIKey:
NGHXMMAWOQGJBC-UHFFFAOYSA-N

Cite this record

CBID:91726 http://www.chembase.cn/molecule-91726.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(5-methylfuran-2-yl)aniline hydrochloride
IUPAC Traditional name
4-(5-methylfuran-2-yl)aniline hydrochloride
Synonyms
4-(5-Methyl-2-furyl)aniline hydrochloride
MDL Number
MFCD01333391
PubChem SID
162078425
PubChem CID
2859134

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2859134 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.047481  LogD (pH = 7.4) 2.0513043 
Log P 2.0513532  Molar Refractivity 53.4352 cm3
Polarizability 21.092556 Å3 Polar Surface Area 39.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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