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138402-13-8 molecular structure
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4-{[(benzyloxy)carbonyl]amino}oxane-4-carboxylic acid

ChemBase ID: 802497
Molecular Formular: C14H17NO5
Molecular Mass: 279.28848
Monoisotopic Mass: 279.11067265
SMILES and InChIs

SMILES:
O1CCC(CC1)(C(=O)O)NC(=O)OCc1ccccc1
Canonical SMILES:
O=C(NC1(CCOCC1)C(=O)O)OCc1ccccc1
InChI:
InChI=1S/C14H17NO5/c16-12(17)14(6-8-19-9-7-14)15-13(18)20-10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,18)(H,16,17)
InChIKey:
KBGZJANMFZSOFP-UHFFFAOYSA-N

Cite this record

CBID:802497 http://www.chembase.cn/molecule-802497.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[(benzyloxy)carbonyl]amino}oxane-4-carboxylic acid
IUPAC Traditional name
4-{[(benzyloxy)carbonyl]amino}oxane-4-carboxylic acid
Synonyms
4-([(BENZYLOXY)CARBONYL]AMINO)TETRAHYDRO-2H-PYRAN-4-CARBOXYLIC ACID
CAS Number
138402-13-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O18982 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O18982 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6733074  H Acceptors
H Donor LogD (pH = 5.5) -0.62012315 
LogD (pH = 7.4) -2.1115625  Log P 1.2044685 
Molar Refractivity 70.1987 cm3 Polarizability 27.510324 Å3
Polar Surface Area 84.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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