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4497-04-5 molecular structure
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3-(morpholin-4-yl)propanoic acid

ChemBase ID: 17534
Molecular Formular: C7H13NO3
Molecular Mass: 159.18302
Monoisotopic Mass: 159.08954328
SMILES and InChIs

SMILES:
C(=O)(CCN1CCOCC1)O
Canonical SMILES:
OC(=O)CCN1CCOCC1
InChI:
InChI=1S/C7H13NO3/c9-7(10)1-2-8-3-5-11-6-4-8/h1-6H2,(H,9,10)
InChIKey:
YUYHRSGXZZVNMS-UHFFFAOYSA-N

Cite this record

CBID:17534 http://www.chembase.cn/molecule-17534.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(morpholin-4-yl)propanoic acid
IUPAC Traditional name
3-(morpholin-4-yl)propanoic acid
Synonyms
3-Morpholin-4-yl-propionic acid
3-morpholin-4-ylpropanoic acid
3-Morpholin-4-yl-propionic acid hydrochloride
CAS Number
4497-04-5
6319-95-5
MDL Number
MFCD02089311
MFCD00810444
PubChem SID
160980841
PubChem CID
410813

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 410813 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5837343  H Acceptors
H Donor LogD (pH = 5.5) -2.9740157 
LogD (pH = 7.4) -3.1201656  Log P -2.9762132 
Molar Refractivity 39.8466 cm3 Polarizability 15.687127 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
-0.674 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
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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