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23842-82-2 molecular structure
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2-amino-5-methoxybenzonitrile

ChemBase ID: 294194
Molecular Formular: C8H8N2O
Molecular Mass: 148.16192
Monoisotopic Mass: 148.06366289
SMILES and InChIs

SMILES:
N#Cc1cc(OC)ccc1N
Canonical SMILES:
COc1ccc(c(c1)C#N)N
InChI:
InChI=1S/C8H8N2O/c1-11-7-2-3-8(10)6(4-7)5-9/h2-4H,10H2,1H3
InChIKey:
SRWMPAZUWXLIPG-UHFFFAOYSA-N

Cite this record

CBID:294194 http://www.chembase.cn/molecule-294194.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-5-methoxybenzonitrile
IUPAC Traditional name
2-amino-5-methoxybenzonitrile
Synonyms
2-Amino-5-methoxybenzonitrile
CAS Number
23842-82-2
PubChem SID
180679725
PubChem CID
3513002

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD70474 Please log in.
Data Source Data ID
PubChem 3513002 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.84111893  LogD (pH = 7.4) 0.84272426 
Log P 0.84274477  Molar Refractivity 42.9432 cm3
Polarizability 15.815658 Å3 Polar Surface Area 59.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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