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6300-04-5 molecular structure
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3-(dimethylamino)propanoic acid

ChemBase ID: 24648
Molecular Formular: C5H11NO2
Molecular Mass: 117.14634
Monoisotopic Mass: 117.0789786
SMILES and InChIs

SMILES:
C(=O)(CCN(C)C)O
Canonical SMILES:
CN(CCC(=O)O)C
InChI:
InChI=1S/C5H11NO2/c1-6(2)4-3-5(7)8/h3-4H2,1-2H3,(H,7,8)
InChIKey:
JMOXSQYGVIXBBZ-UHFFFAOYSA-N

Cite this record

CBID:24648 http://www.chembase.cn/molecule-24648.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(dimethylamino)propanoic acid
IUPAC Traditional name
3-(dimethylamino)propanoic acid
Synonyms
3-(Dimethylamino)propanoic acid
CAS Number
6300-04-5
MDL Number
MFCD00482234
PubChem SID
160987955
PubChem CID
239828

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 239828 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9353828  H Acceptors
H Donor LogD (pH = 5.5) -2.8316588 
LogD (pH = 7.4) -2.8254924  Log P -2.823611 
Molar Refractivity 30.7721 cm3 Polarizability 12.004493 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
130 - 132°C expand Show data source
Hydrophobicity(logP)
-2.246 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
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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