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159029-33-1 molecular structure
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methyl 3-amino-2-(aminomethyl)propanoate

ChemBase ID: 290421
Molecular Formular: C5H12N2O2
Molecular Mass: 132.16098
Monoisotopic Mass: 132.08987763
SMILES and InChIs

SMILES:
O=C(OC)C(CN)CN
Canonical SMILES:
NCC(C(=O)OC)CN
InChI:
InChI=1S/C5H12N2O2/c1-9-5(8)4(2-6)3-7/h4H,2-3,6-7H2,1H3
InChIKey:
FECXFRRSZGZESE-UHFFFAOYSA-N

Cite this record

CBID:290421 http://www.chembase.cn/molecule-290421.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-amino-2-(aminomethyl)propanoate
IUPAC Traditional name
methyl 3-amino-2-(aminomethyl)propanoate
Synonyms
Methyl 3-amino-2-(aminomethyl)propanoate
CAS Number
159029-33-1
PubChem SID
180675952
PubChem CID
22251386

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229377 Please log in.
Data Source Data ID
PubChem 22251386 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -6.839631  LogD (pH = 7.4) -4.263866 
Log P -1.6092354  Molar Refractivity 33.4786 cm3
Polarizability 13.77775 Å3 Polar Surface Area 78.34 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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