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1606-01-5 molecular structure
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2-(diethylamino)acetic acid

ChemBase ID: 16394
Molecular Formular: C6H13NO2
Molecular Mass: 131.17292
Monoisotopic Mass: 131.09462866
SMILES and InChIs

SMILES:
N(CC(=O)O)(CC)CC
Canonical SMILES:
CCN(CC(=O)O)CC
InChI:
InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)
InChIKey:
SGXDXUYKISDCAZ-UHFFFAOYSA-N

Cite this record

CBID:16394 http://www.chembase.cn/molecule-16394.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(diethylamino)acetic acid
IUPAC Traditional name
N,N-diethylglycine
Synonyms
N,N-diethylglycine
Diethylamino-acetic acid
CAS Number
1606-01-5
MDL Number
MFCD00461044
PubChem SID
160979701
PubChem CID
74151

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 74151 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) -2.3483605  LogD (pH = 7.4) -2.3487618 
Log P -2.348285  Molar Refractivity 35.5699 cm3
Polarizability 13.835553 Å3 Polar Surface Area 40.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 2.062615  H Acceptors
H Donor

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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