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5794-24-1 molecular structure
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(2R)-2-amino-3-(aminomethoxy)propanoic acid hydrate

ChemBase ID: 295940
Molecular Formular: C4H12N2O4
Molecular Mass: 152.14908
Monoisotopic Mass: 152.07970687
SMILES and InChIs

SMILES:
C([C@H](C(=O)O)N)OCN.O
Canonical SMILES:
N[C@@H](C(=O)O)COCN.O
InChI:
InChI=1S/C4H10N2O3.H2O/c5-2-9-1-3(6)4(7)8;/h3H,1-2,5-6H2,(H,7,8);1H2/t3-;/m1./s1
InChIKey:
ORQCTQPLSDTAFN-AENDTGMFSA-N

Cite this record

CBID:295940 http://www.chembase.cn/molecule-295940.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-3-(aminomethoxy)propanoic acid hydrate
IUPAC Traditional name
(2R)-2-amino-3-(aminomethoxy)propanoic acid hydrate
Synonyms
D-(-)-Asparagine monohydrate
D-(-)-天冬酰胺 单水合物
CAS Number
5794-24-1
MDL Number
MFCD00149558
Merck Index
14837
PubChem SID
180681471
PubChem CID
73995076

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73995076 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.2195685  H Acceptors
H Donor LogD (pH = 5.5) -6.598004 
LogD (pH = 7.4) -4.9784684  Log P -4.246646 
Molar Refractivity 29.5515 cm3 Polarizability 12.460032 Å3
Polar Surface Area 98.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
274-276°C dec. expand Show data source
TSCA Listed
expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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