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MFCD00269876 molecular structure
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6-amino-2-[bis(carboxymethyl)amino]hexanoic acid

ChemBase ID: 73961
Molecular Formular: C10H18N2O6
Molecular Mass: 262.25972
Monoisotopic Mass: 262.11648631
SMILES and InChIs

SMILES:
N(CC(=O)O)(CC(=O)O)C(CCCCN)C(=O)O
Canonical SMILES:
NCCCCC(N(CC(=O)O)CC(=O)O)C(=O)O
InChI:
InChI=1S/C10H18N2O6/c11-4-2-1-3-7(10(17)18)12(5-8(13)14)6-9(15)16/h7H,1-6,11H2,(H,13,14)(H,15,16)(H,17,18)
InChIKey:
SYFQYGMJENQVQT-UHFFFAOYSA-N

Cite this record

CBID:73961 http://www.chembase.cn/molecule-73961.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-2-[bis(carboxymethyl)amino]hexanoic acid
IUPAC Traditional name
6-amino-2-[bis(carboxymethyl)amino]hexanoic acid
Synonyms
N-(5-Amino-1-carboxypentyl)iminodiacetic acid
6-Amino-2-[bis(carboxymethyl)amino]hexanoic acid
MDL Number
MFCD00269876
PubChem SID
162038880
PubChem CID
2735296

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR0325T external link Add to cart Please log in.
Data Source Data ID
PubChem 2735296 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1519098  H Acceptors
H Donor LogD (pH = 5.5) -6.0498934 
LogD (pH = 7.4) -9.058039  Log P -4.5778913 
Molar Refractivity 60.048 cm3 Polarizability 23.965641 Å3
Polar Surface Area 141.16 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific
Apollo Scientific Ltd - OR0325T external link
A nitrilotriacetic acid derivative used as an absorbent for metal ion affinity chromatography.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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