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92643-72-6 molecular structure
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methyl 3-amino-4-hydroxy-5-methoxybenzoate

ChemBase ID: 50955
Molecular Formular: C9H11NO4
Molecular Mass: 197.18794
Monoisotopic Mass: 197.06880784
SMILES and InChIs

SMILES:
c1(c(cc(C(=O)OC)cc1OC)N)O
Canonical SMILES:
COC(=O)c1cc(OC)c(c(c1)N)O
InChI:
InChI=1S/C9H11NO4/c1-13-7-4-5(9(12)14-2)3-6(10)8(7)11/h3-4,11H,10H2,1-2H3
InChIKey:
VISBFCKPNAZKDH-UHFFFAOYSA-N

Cite this record

CBID:50955 http://www.chembase.cn/molecule-50955.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-amino-4-hydroxy-5-methoxybenzoate
IUPAC Traditional name
methyl 3-amino-4-hydroxy-5-methoxybenzoate
Synonyms
Methyl 3-amino-4-hydroxy-5-methoxybenzenecarboxylate
2-Amino-6-methoxy-4-(methoxycarbonyl)phenol
2-Hydroxy-3-methoxy-5-(methoxycarbonyl)aniline
Methyl 3-amino-4-hydroxy-5-methoxybenzoate 95+%
CAS Number
92643-72-6
MDL Number
MFCD12913545
PubChem SID
162055718
PubChem CID
13408825

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13408825 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.889953  H Acceptors
H Donor LogD (pH = 5.5) 0.68591875 
LogD (pH = 7.4) 0.68515736  Log P 0.6865602 
Molar Refractivity 51.2278 cm3 Polarizability 19.08128 Å3
Polar Surface Area 81.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
129 - 131 °C expand Show data source
129-131°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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