Home > Compound List > Compound details
MFCD09054786 molecular structure
click picture or here to close

methyl 3-amino-4-(benzyloxy)benzoate

ChemBase ID: 50232
Molecular Formular: C15H15NO3
Molecular Mass: 257.2845
Monoisotopic Mass: 257.10519335
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(OCc2ccccc2)cc1)N)OC
Canonical SMILES:
COC(=O)c1ccc(c(c1)N)OCc1ccccc1
InChI:
InChI=1S/C15H15NO3/c1-18-15(17)12-7-8-14(13(16)9-12)19-10-11-5-3-2-4-6-11/h2-9H,10,16H2,1H3
InChIKey:
CXRFEVOHNGTEOG-UHFFFAOYSA-N

Cite this record

CBID:50232 http://www.chembase.cn/molecule-50232.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-amino-4-(benzyloxy)benzoate
IUPAC Traditional name
methyl 3-amino-4-(benzyloxy)benzoate
Synonyms
Methyl 3-amino-4-(benzyloxy)benzoate
MDL Number
MFCD09054786
PubChem SID
162054995
PubChem CID
43380303

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 43380303 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7135246  LogD (pH = 7.4) 2.714585 
Log P 2.7145987  Molar Refractivity 73.8595 cm3
Polarizability 27.993834 Å3 Polar Surface Area 61.55 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
96 - 98°C expand Show data source
Hydrophobicity(logP)
3.397 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle