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77873-76-8 molecular structure
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morpholine-3-carboxylic acid

ChemBase ID: 180138
Molecular Formular: C5H9NO3
Molecular Mass: 131.12986
Monoisotopic Mass: 131.05824315
SMILES and InChIs

SMILES:
C1(C(=O)O)NCCOC1
Canonical SMILES:
OC(=O)C1COCCN1
InChI:
InChI=1S/C5H9NO3/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)
InChIKey:
JUNOWSHJELIDQP-UHFFFAOYSA-N

Cite this record

CBID:180138 http://www.chembase.cn/molecule-180138.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
morpholine-3-carboxylic acid
(2-methanesulfonylethyl)(methyl)amine
IUPAC Traditional name
morpholine-3-carboxylic acid
(2-methanesulfonylethyl)(methyl)amine
Synonyms
3-Morpholine carboxylic acid
2-(Methylamino)-1-(methylsulfonyl)ethane
Morpholine-3-carboxylic acid
3-MORPHOLINECARBOXYLIC ACID
CAS Number
77873-76-8
202198-18-3
MDL Number
MFCD08752601
PubChem SID
164236048
PubChem CID
3340152

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3340152 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.6145817  H Acceptors
H Donor LogD (pH = 5.5) -3.189312 
LogD (pH = 7.4) -3.21798  Log P -3.189153 
Molar Refractivity 29.5978 cm3 Polarizability 12.049111 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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