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6705/3/9 molecular structure
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2-amino-5-methoxybenzoic acid

ChemBase ID: 70859
Molecular Formular: C8H9NO3
Molecular Mass: 167.16196
Monoisotopic Mass: 167.05824315
SMILES and InChIs

SMILES:
C(=O)(c1c(ccc(c1)OC)N)O
Canonical SMILES:
COc1ccc(c(c1)C(=O)O)N
InChI:
InChI=1S/C8H9NO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)
InChIKey:
UMKSAURFQFUULT-UHFFFAOYSA-N

Cite this record

CBID:70859 http://www.chembase.cn/molecule-70859.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-5-methoxybenzoic acid
IUPAC Traditional name
2-amino-5-methoxybenzoic acid
Synonyms
2-Amino-5-methoxybenzoic acid
5-Methoxyanthranilic acid
2-Amino-5-methoxybenzoic acid
2-氨基-5-甲氧基苯甲酸
CAS Number
6705/3/9
6705-03-9
MDL Number
MFCD00016509
Beilstein Number
777690
PubChem SID
24884713
162036567
PubChem CID
277930

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1344907  H Acceptors
H Donor LogD (pH = 5.5) 0.16391061 
LogD (pH = 7.4) -1.5059057  Log P 0.6724074 
Molar Refractivity 44.4778 cm3 Polarizability 16.355581 Å3
Polar Surface Area 72.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
148 - 152°C expand Show data source
148-152 °C expand Show data source
150-152°C expand Show data source
150-152°C expand Show data source
Hydrophobicity(logP)
1.146 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Linear Formula
(H2N)C6H3(OCH3)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 665118 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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