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214623-57-1 molecular structure
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5-amino-2-methoxybenzonitrile

ChemBase ID: 34013
Molecular Formular: C8H8N2O
Molecular Mass: 148.16192
Monoisotopic Mass: 148.06366289
SMILES and InChIs

SMILES:
c1(C#N)c(ccc(c1)N)OC
Canonical SMILES:
N#Cc1cc(N)ccc1OC
InChI:
InChI=1S/C8H8N2O/c1-11-8-3-2-7(10)4-6(8)5-9/h2-4H,10H2,1H3
InChIKey:
BZNMIDYUSWEPOM-UHFFFAOYSA-N

Cite this record

CBID:34013 http://www.chembase.cn/molecule-34013.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-2-methoxybenzonitrile
IUPAC Traditional name
5-amino-2-methoxybenzonitrile
Synonyms
5-Amino-2-methoxybenzonitrile
CAS Number
214623-57-1
MDL Number
MFCD00723841
PubChem SID
160997320
PubChem CID
4102671

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4102671 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8377915  LogD (pH = 7.4) 0.84268206 
Log P 0.84274477  Molar Refractivity 42.9432 cm3
Polarizability 15.816616 Å3 Polar Surface Area 59.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
0.885 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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