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90796-69-3 molecular structure
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methyl 3-{[3-(dimethylamino)propyl]amino}propanoate

ChemBase ID: 10948
Molecular Formular: C9H20N2O2
Molecular Mass: 188.2673
Monoisotopic Mass: 188.15247789
SMILES and InChIs

SMILES:
C(=O)(CCNCCCN(C)C)OC
Canonical SMILES:
COC(=O)CCNCCCN(C)C
InChI:
InChI=1S/C9H20N2O2/c1-11(2)8-4-6-10-7-5-9(12)13-3/h10H,4-8H2,1-3H3
InChIKey:
WQKFFWPHFBTKLF-UHFFFAOYSA-N

Cite this record

CBID:10948 http://www.chembase.cn/molecule-10948.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-{[3-(dimethylamino)propyl]amino}propanoate
IUPAC Traditional name
methyl 3-{[3-(dimethylamino)propyl]amino}propanoate
Synonyms
3-(3-Dimethylaminopropylamino)-propionic acid methyl ester
CAS Number
90796-69-3
MDL Number
MFCD00461142
PubChem SID
160974255
PubChem CID
3091356

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 3091356 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -5.894066  LogD (pH = 7.4) -3.4046757 
Log P -0.2533841  Molar Refractivity 53.131 cm3
Polarizability 21.12485 Å3 Polar Surface Area 41.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

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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