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20637-09-6 molecular structure
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methyl 4-(4-aminophenyl)butanoate

ChemBase ID: 287273
Molecular Formular: C11H15NO2
Molecular Mass: 193.2423
Monoisotopic Mass: 193.11027873
SMILES and InChIs

SMILES:
O=C(OC)CCCc1ccc(N)cc1
Canonical SMILES:
COC(=O)CCCc1ccc(cc1)N
InChI:
InChI=1S/C11H15NO2/c1-14-11(13)4-2-3-9-5-7-10(12)8-6-9/h5-8H,2-4,12H2,1H3
InChIKey:
CLKHQWJXESOLCJ-UHFFFAOYSA-N

Cite this record

CBID:287273 http://www.chembase.cn/molecule-287273.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(4-aminophenyl)butanoate
IUPAC Traditional name
methyl 4-(4-aminophenyl)butanoate
Synonyms
Methyl 4-(4-aminophenyl)butanoate
CAS Number
20637-09-6
MDL Number
MFCD07366753
PubChem SID
180672804
PubChem CID
88628

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 88628 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 1.8170996  Molar Refractivity 56.0371 cm3
Polarizability 21.437693 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 1.7912974  LogD (pH = 7.4) 1.8167648 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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