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61032-42-6 molecular structure
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methyl 2-amino-4-(benzyloxy)-5-methoxybenzoate

ChemBase ID: 291838
Molecular Formular: C16H17NO4
Molecular Mass: 287.31048
Monoisotopic Mass: 287.11575803
SMILES and InChIs

SMILES:
COC(=O)c1c(N)cc(OCc2ccccc2)c(OC)c1
Canonical SMILES:
COC(=O)c1cc(OC)c(cc1N)OCc1ccccc1
InChI:
InChI=1S/C16H17NO4/c1-19-14-8-12(16(18)20-2)13(17)9-15(14)21-10-11-6-4-3-5-7-11/h3-9H,10,17H2,1-2H3
InChIKey:
CKHQUPXMMAOBTC-UHFFFAOYSA-N

Cite this record

CBID:291838 http://www.chembase.cn/molecule-291838.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-amino-4-(benzyloxy)-5-methoxybenzoate
IUPAC Traditional name
methyl 2-amino-4-(benzyloxy)-5-methoxybenzoate
Synonyms
Methyl 2-amino-4-(benzyloxy)-5-methoxybenzoate
CAS Number
61032-42-6
MDL Number
MFCD16620533
PubChem SID
180677369
PubChem CID
11098159

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD234831 Please log in.
Data Source Data ID
PubChem 11098159 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.807995  H Acceptors
H Donor LogD (pH = 5.5) 3.206562 
LogD (pH = 7.4) 3.2069228  Log P 3.2069273 
Molar Refractivity 80.3227 cm3 Polarizability 30.519236 Å3
Polar Surface Area 70.78 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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