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3987-53-9 molecular structure
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2-[benzyl(carboxymethyl)amino]acetic acid

ChemBase ID: 111659
Molecular Formular: C11H13NO4
Molecular Mass: 223.22522
Monoisotopic Mass: 223.0844579
SMILES and InChIs

SMILES:
OC(=O)CN(CC(=O)O)Cc1ccccc1
Canonical SMILES:
OC(=O)CN(Cc1ccccc1)CC(=O)O
InChI:
InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)
InChIKey:
SZQUPQVVCLFZLC-UHFFFAOYSA-N

Cite this record

CBID:111659 http://www.chembase.cn/molecule-111659.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[benzyl(carboxymethyl)amino]acetic acid
IUPAC Traditional name
[benzyl(carboxymethyl)amino]acetic acid
Synonyms
N-BENZYLIMINODIACETIC ACID
N-Benzyliminodiacetic acid
N-苄基亚胺二乙酸
CAS Number
3987-53-9
EC Number
223-631-5
MDL Number
MFCD00004285
PubChem SID
24891651
162089629
PubChem CID
77606

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 77606 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6666508  H Acceptors
H Donor LogD (pH = 5.5) -3.5869286 
LogD (pH = 7.4) -5.2530804  Log P -1.7269187 
Molar Refractivity 56.7699 cm3 Polarizability 22.13286 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
200-202 °C (dec.)(lit.) 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
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5CH2N(CH2CO2H)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05220272 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - B24758 external link
Packaging
25 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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