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55481-86-2 molecular structure
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9-[(2R)-3-chloro-2-hydroxy-3-methylbutoxy]-7H-furo[3,2-g]chromen-7-one

ChemBase ID: 304526
Molecular Formular: C16H15ClO5
Molecular Mass: 322.7403
Monoisotopic Mass: 322.06080126
SMILES and InChIs

SMILES:
c12c(c(c3c(c1)ccc(=O)o3)OC[C@H](C(C)(C)Cl)O)occ2
Canonical SMILES:
O=c1ccc2c(o1)c(OC[C@H](C(Cl)(C)C)O)c1c(c2)cco1
InChI:
InChI=1S/C16H15ClO5/c1-16(2,17)11(18)8-21-15-13-10(5-6-20-13)7-9-3-4-12(19)22-14(9)15/h3-7,11,18H,8H2,1-2H3/t11-/m1/s1
InChIKey:
VNNTVHKCIBWHDR-LLVKDONJSA-N

Cite this record

CBID:304526 http://www.chembase.cn/molecule-304526.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-[(2R)-3-chloro-2-hydroxy-3-methylbutoxy]-7H-furo[3,2-g]chromen-7-one
IUPAC Traditional name
9-[(2R)-3-chloro-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
Synonyms
Isosaxalin
CAS Number
55481-86-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00745
Data Source Data ID Price
BioBioPha
BBP00745 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.1751375  H Acceptors
H Donor LogD (pH = 5.5) 2.5161183 
LogD (pH = 7.4) 2.5161176  Log P 2.5161183 
Molar Refractivity 81.2157 cm3 Polarizability 32.438225 Å3
Polar Surface Area 68.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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