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63304-82-5 molecular structure
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methyl 2-(3-amino-4-methoxyphenyl)acetate

ChemBase ID: 42816
Molecular Formular: C10H13NO3
Molecular Mass: 195.21512
Monoisotopic Mass: 195.08954328
SMILES and InChIs

SMILES:
c1(c(ccc(c1)CC(=O)OC)OC)N
Canonical SMILES:
COC(=O)Cc1ccc(c(c1)N)OC
InChI:
InChI=1S/C10H13NO3/c1-13-9-4-3-7(5-8(9)11)6-10(12)14-2/h3-5H,6,11H2,1-2H3
InChIKey:
IBWJSXYAZPBWQV-UHFFFAOYSA-N

Cite this record

CBID:42816 http://www.chembase.cn/molecule-42816.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(3-amino-4-methoxyphenyl)acetate
IUPAC Traditional name
methyl 2-(3-amino-4-methoxyphenyl)acetate
Synonyms
Methyl 2-(3-amino-4-methoxyphenyl)acetate
CAS Number
63304-82-5
MDL Number
MFCD12025417
PubChem SID
162047579
PubChem CID
22988287

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22988287 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7510456  LogD (pH = 7.4) 0.7700432 
Log P 0.770291  Molar Refractivity 53.2983 cm3
Polarizability 20.288616 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)
Boiling Point
140 °C @ 0.3 mBar expand Show data source
140°C/0.3mm 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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