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50419-58-4 molecular structure
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2-amino-3,4-dimethylbenzoic acid

ChemBase ID: 68804
Molecular Formular: C9H11NO2
Molecular Mass: 165.18914
Monoisotopic Mass: 165.0789786
SMILES and InChIs

SMILES:
C(=O)(c1c(c(c(cc1)C)C)N)O
Canonical SMILES:
OC(=O)c1ccc(c(c1N)C)C
InChI:
InChI=1S/C9H11NO2/c1-5-3-4-7(9(11)12)8(10)6(5)2/h3-4H,10H2,1-2H3,(H,11,12)
InChIKey:
MUOBMUYSNYMSDM-UHFFFAOYSA-N

Cite this record

CBID:68804 http://www.chembase.cn/molecule-68804.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3,4-dimethylbenzoic acid
IUPAC Traditional name
2-amino-3,4-dimethylbenzoic acid
Synonyms
3,4-Dimethylanthranilic acid
2-Amino-3,4-dimethylbenzoic acid
2-Amino-3,4-dimethylbenzoic acid
2-Amino-3,4-dimethyl-benzoic acid
2-氨基-3,4-二甲基苯甲酸
CAS Number
50419-58-4
MDL Number
MFCD00130041
PubChem SID
162034534
PubChem CID
282450

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.055043  H Acceptors
H Donor LogD (pH = 5.5) 1.7847472 
LogD (pH = 7.4) 0.051184345  Log P 2.4787455 
Molar Refractivity 48.097 cm3 Polarizability 17.329561 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 176°C dec. 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
MSDS Link
Download expand Show data source
Risk Statements
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 Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
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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