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7251-09-4 molecular structure
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4-amino-2-methoxybenzonitrile

ChemBase ID: 294453
Molecular Formular: C8H8N2O
Molecular Mass: 148.16192
Monoisotopic Mass: 148.06366289
SMILES and InChIs

SMILES:
N#Cc1ccc(N)cc1OC
Canonical SMILES:
COc1cc(N)ccc1C#N
InChI:
InChI=1S/C8H8N2O/c1-11-8-4-7(10)3-2-6(8)5-9/h2-4H,10H2,1H3
InChIKey:
KTDRJLRJAHBQDQ-UHFFFAOYSA-N

Cite this record

CBID:294453 http://www.chembase.cn/molecule-294453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-2-methoxybenzonitrile
IUPAC Traditional name
4-amino-2-methoxybenzonitrile
Synonyms
4-Amino-2-methoxybenzonitrile
CAS Number
7251-09-4
PubChem SID
180679984
PubChem CID
232735

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD93700 Please log in.
Data Source Data ID
PubChem 232735 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8427163  LogD (pH = 7.4) 0.8427444 
Log P 0.84274477  Molar Refractivity 42.9432 cm3
Polarizability 15.816667 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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