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22802-67-1 molecular structure
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methyl 5-amino-2-methoxybenzoate

ChemBase ID: 88144
Molecular Formular: C9H11NO3
Molecular Mass: 181.18854
Monoisotopic Mass: 181.07389322
SMILES and InChIs

SMILES:
O(C(=O)c1c(ccc(c1)N)OC)C
Canonical SMILES:
COC(=O)c1cc(N)ccc1OC
InChI:
InChI=1S/C9H11NO3/c1-12-8-4-3-6(10)5-7(8)9(11)13-2/h3-5H,10H2,1-2H3
InChIKey:
PSCXCIPPRCFAAO-UHFFFAOYSA-N

Cite this record

CBID:88144 http://www.chembase.cn/molecule-88144.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-amino-2-methoxybenzoate
IUPAC Traditional name
methyl 5-amino-2-methoxybenzoate
Synonyms
4-Amino-2-(methoxycarbonyl)anisole
4-Methoxy-3-(methoxycarbonyl)aniline
Methyl 5-amino-2-methoxybenzoate
CAS Number
22802-67-1
PubChem SID
162075176
PubChem CID
89843

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 89843 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.98377717  LogD (pH = 7.4) 0.9900451 
Log P 0.99012554  Molar Refractivity 49.2469 cm3
Polarizability 18.429958 Å3 Polar Surface Area 61.55 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Toxic/Harmful/Light Sensitive/Keep Cold 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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