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212650-43-6 molecular structure
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4-[(tert-butoxy)carbonyl]morpholine-3-carboxylic acid

ChemBase ID: 67220
Molecular Formular: C10H17NO5
Molecular Mass: 231.24568
Monoisotopic Mass: 231.11067265
SMILES and InChIs

SMILES:
N1(C(COCC1)C(=O)O)C(=O)OC(C)(C)C
Canonical SMILES:
OC(=O)C1COCCN1C(=O)OC(C)(C)C
InChI:
InChI=1S/C10H17NO5/c1-10(2,3)16-9(14)11-4-5-15-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
InChIKey:
KVXXEKIGMOEPSA-UHFFFAOYSA-N

Cite this record

CBID:67220 http://www.chembase.cn/molecule-67220.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(tert-butoxy)carbonyl]morpholine-3-carboxylic acid
IUPAC Traditional name
4-(tert-butoxycarbonyl)morpholine-3-carboxylic acid
Synonyms
4-[(tert-butoxy)carbonyl]morpholine-3-carboxylic acid
4-Boc-3-Morpholinecarboxylic acid
Morpholine-3,4-dicarboxylic acid 4-tert-butyl ester
CAS Number
212650-43-6
MDL Number
MFCD02683057
PubChem SID
162032956
PubChem CID
2760133

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7903385  H Acceptors
H Donor LogD (pH = 5.5) -1.1497738 
LogD (pH = 7.4) -2.705039  Log P 0.56175375 
Molar Refractivity 54.5929 cm3 Polarizability 21.685844 Å3
Polar Surface Area 76.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
162 - 164°C expand Show data source
Hydrophobicity(logP)
1.226 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
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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