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26325-21-3 molecular structure
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2-methyl-1-benzofuran-7-amine

ChemBase ID: 16976
Molecular Formular: C9H9NO
Molecular Mass: 147.17386
Monoisotopic Mass: 147.06841391
SMILES and InChIs

SMILES:
c12c(oc(c1)C)c(ccc2)N
Canonical SMILES:
Cc1cc2c(o1)c(N)ccc2
InChI:
InChI=1S/C9H9NO/c1-6-5-7-3-2-4-8(10)9(7)11-6/h2-5H,10H2,1H3
InChIKey:
VMXJEZLMUVFOQU-UHFFFAOYSA-N

Cite this record

CBID:16976 http://www.chembase.cn/molecule-16976.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1-benzofuran-7-amine
IUPAC Traditional name
2-methyl-1-benzofuran-7-amine
Synonyms
(2-methyl-1-benzofuran-7-yl)amine
2-Methyl-benzofuran-7-ylamine
CAS Number
26325-21-3
MDL Number
MFCD06617953
PubChem SID
160980283
PubChem CID
3157485

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3157485 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.773478  H Acceptors
H Donor LogD (pH = 5.5) 1.5028429 
LogD (pH = 7.4) 1.5030025  Log P 1.5030046 
Molar Refractivity 44.7492 cm3 Polarizability 17.637959 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
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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