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612-42-0 molecular structure
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2-[(carboxymethyl)amino]benzoic acid

ChemBase ID: 53629
Molecular Formular: C9H9NO4
Molecular Mass: 195.17206
Monoisotopic Mass: 195.05315777
SMILES and InChIs

SMILES:
c1(C(=O)O)c(NCC(=O)O)cccc1
Canonical SMILES:
OC(=O)CNc1ccccc1C(=O)O
InChI:
InChI=1S/C9H9NO4/c11-8(12)5-10-7-4-2-1-3-6(7)9(13)14/h1-4,10H,5H2,(H,11,12)(H,13,14)
InChIKey:
PJUXPMVQAZLJEX-UHFFFAOYSA-N

Cite this record

CBID:53629 http://www.chembase.cn/molecule-53629.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(carboxymethyl)amino]benzoic acid
IUPAC Traditional name
2-[(carboxymethyl)amino]benzoic acid
Synonyms
2-[(Carboxymethyl)amino]benzoic acid
2-(Carboxymethylamino)benzoic acid
PHENYLGLYCINE-o-CARBOXYLIC ACID
2-((carboxymethyl)amino)benzoic acid
N-(2-Carboxyphenyl)glycine
N-(2-羧苯基)甘氨酸
N-(2-羧基苯基)甘氨酸
CAS Number
612-42-0
EC Number
210-311-5
MDL Number
MFCD00020445
PubChem SID
162058392
24862833
PubChem CID
69161

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5866442  H Acceptors
H Donor LogD (pH = 5.5) -1.7279358 
LogD (pH = 7.4) -4.8172693  Log P 1.2315902 
Molar Refractivity 49.5926 cm3 Polarizability 18.096825 Å3
Polar Surface Area 86.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
218 °C (dec.)(lit.) expand Show data source
Boiling Point
ca 218°C dec. expand Show data source
Storage Warning
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
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
Gene Information
rat ... Grin2a(24409) expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
HO2CC6H4NHCH2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 367745 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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