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177171-13-0 molecular structure
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methyl 3-(2-aminophenyl)benzoate

ChemBase ID: 91679
Molecular Formular: C14H13NO2
Molecular Mass: 227.25852
Monoisotopic Mass: 227.09462866
SMILES and InChIs

SMILES:
Nc1c(cccc1)c1cccc(c1)C(=O)OC
Canonical SMILES:
COC(=O)c1cccc(c1)c1ccccc1N
InChI:
InChI=1S/C14H13NO2/c1-17-14(16)11-6-4-5-10(9-11)12-7-2-3-8-13(12)15/h2-9H,15H2,1H3
InChIKey:
NCMXOIMDAQPPLW-UHFFFAOYSA-N

Cite this record

CBID:91679 http://www.chembase.cn/molecule-91679.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(2-aminophenyl)benzoate
IUPAC Traditional name
methyl 3-(2-aminophenyl)benzoate
Synonyms
Methyl 2'-amino[1,1'-biphenyl]-3-carboxylate
Methyl 2'-amino-[1,1'-biphenyl]-3-carboxylate
CAS Number
177171-13-0
MDL Number
MFCD04039108
PubChem SID
162078378
PubChem CID
459317

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 459317 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7872336  LogD (pH = 7.4) 2.7949233 
Log P 2.7950222  Molar Refractivity 67.9199 cm3
Polarizability 26.86768 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
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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