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1137-73-1 molecular structure
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2-[(carboxymethyl)(phenyl)amino]acetic acid

ChemBase ID: 302088
Molecular Formular: C10H11NO4
Molecular Mass: 209.19864
Monoisotopic Mass: 209.06880784
SMILES and InChIs

SMILES:
c1ccc(cc1)N(CC(=O)O)CC(=O)O
Canonical SMILES:
OC(=O)CN(c1ccccc1)CC(=O)O
InChI:
InChI=1S/C10H11NO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)(H,14,15)
InChIKey:
GQBWTAGIANQVGB-UHFFFAOYSA-N

Cite this record

CBID:302088 http://www.chembase.cn/molecule-302088.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(carboxymethyl)(phenyl)amino]acetic acid
IUPAC Traditional name
[(carboxymethyl)(phenyl)amino]acetic acid
Synonyms
N-Phenyliminodiacetic acid
N-苯基亚胺二乙酸
CAS Number
1137-73-1
MDL Number
MFCD00043570
Beilstein Number
2808435

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Alfa Aesar L08437 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7880766  H Acceptors
H Donor LogD (pH = 5.5) -1.6934644 
LogD (pH = 7.4) -5.062079  Log P 1.0372562 
Molar Refractivity 52.6558 cm3 Polarizability 19.943491 Å3
Polar Surface Area 77.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 140°C dec. expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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