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66410-67-1 molecular structure
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3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid

ChemBase ID: 101057
Molecular Formular: C10H10O4
Molecular Mass: 194.184
Monoisotopic Mass: 194.0579088
SMILES and InChIs

SMILES:
c1(c2c(OCCCO2)ccc1)C(=O)O
Canonical SMILES:
OC(=O)c1cccc2c1OCCCO2
InChI:
InChI=1S/C10H10O4/c11-10(12)7-3-1-4-8-9(7)14-6-2-5-13-8/h1,3-4H,2,5-6H2,(H,11,12)
InChIKey:
XUXFXVMZIJMUIO-UHFFFAOYSA-N

Cite this record

CBID:101057 http://www.chembase.cn/molecule-101057.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
IUPAC Traditional name
3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
Synonyms
3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
CAS Number
66410-67-1
MDL Number
MFCD03783556
PubChem SID
162088511
PubChem CID
2794985

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 2794985 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4842374  H Acceptors
H Donor LogD (pH = 5.5) -0.8029027 
LogD (pH = 7.4) -2.1761122  Log P 1.203921 
Molar Refractivity 49.137 cm3 Polarizability 18.861853 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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