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14438-32-5 molecular structure
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2-amino-3,5-dimethylbenzoic acid

ChemBase ID: 67305
Molecular Formular: C9H11NO2
Molecular Mass: 165.18914
Monoisotopic Mass: 165.0789786
SMILES and InChIs

SMILES:
C(=O)(c1c(c(cc(c1)C)C)N)O
Canonical SMILES:
Cc1cc(C)c(c(c1)C(=O)O)N
InChI:
InChI=1S/C9H11NO2/c1-5-3-6(2)8(10)7(4-5)9(11)12/h3-4H,10H2,1-2H3,(H,11,12)
InChIKey:
GIMYRAQQQBFFFJ-UHFFFAOYSA-N

Cite this record

CBID:67305 http://www.chembase.cn/molecule-67305.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3,5-dimethylbenzoic acid
IUPAC Traditional name
2-amino-3,5-dimethylbenzoic acid
Synonyms
2-Amino-3,5-dimethylbenzoic acid
2-Amino-3,5-dimethylbenzoic acid
3,5-Dimethylanthranilic acid
3,5-Dimethylanthranilic acid
3,5-Dimethylanthranilc acid
2-氨基-3,5-二甲基苯甲酸
3,5-二甲基-2-氨基苯甲酸
CAS Number
14438-32-5
MDL Number
MFCD00017099
Beilstein Number
1101785
PubChem SID
162033041
24893450
PubChem CID
259834

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.995337  H Acceptors
H Donor LogD (pH = 5.5) 1.6181393 
LogD (pH = 7.4) -0.11298046  Log P 2.4787455 
Molar Refractivity 48.097 cm3 Polarizability 17.32879 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
189 - 191°C expand Show data source
189-194°C expand Show data source
194-196 °C(lit.) expand Show data source
Hydrophobicity(logP)
2.156 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
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 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
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Linear Formula
(CH3)2C6H2-2-(NH2)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D146803 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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