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502132-87-8 molecular structure
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methyl 4-(2-aminophenyl)benzoate

ChemBase ID: 91680
Molecular Formular: C14H13NO2
Molecular Mass: 227.25852
Monoisotopic Mass: 227.09462866
SMILES and InChIs

SMILES:
Nc1c(cccc1)c1ccc(cc1)C(=O)OC
Canonical SMILES:
COC(=O)c1ccc(cc1)c1ccccc1N
InChI:
InChI=1S/C14H13NO2/c1-17-14(16)11-8-6-10(7-9-11)12-4-2-3-5-13(12)15/h2-9H,15H2,1H3
InChIKey:
GQXOBDOHRQGRFG-UHFFFAOYSA-N

Cite this record

CBID:91680 http://www.chembase.cn/molecule-91680.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(2-aminophenyl)benzoate
IUPAC Traditional name
methyl 4-(2-aminophenyl)benzoate
Synonyms
Methyl 2'-amino[1,1'-biphenyl]-4-carboxylate
2'-AMINO-BIPHENYL-4-CARBOXYLIC ACID METHYL ESTER
CAS Number
502132-87-8
MDL Number
MFCD04039109
PubChem SID
162078379
PubChem CID
1393271

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1393271 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7883  LogD (pH = 7.4) 2.794937 
Log P 2.7950222  Molar Refractivity 67.9199 cm3
Polarizability 26.868433 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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