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126-00-1 molecular structure
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4,4-bis(3,5-dibromo-4-hydroxyphenyl)pentanoic acid

ChemBase ID: 110504
Molecular Formular: C17H14Br4O4
Molecular Mass: 601.90666
Monoisotopic Mass: 597.76255693
SMILES and InChIs

SMILES:
CC(CCC(=O)O)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
Canonical SMILES:
OC(=O)CCC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C
InChI:
InChI=1S/C17H14Br4O4/c1-17(3-2-14(22)23,8-4-10(18)15(24)11(19)5-8)9-6-12(20)16(25)13(21)7-9/h4-7,24-25H,2-3H2,1H3,(H,22,23)
InChIKey:
OFLOJYUEVWVCRY-UHFFFAOYSA-N

Cite this record

CBID:110504 http://www.chembase.cn/molecule-110504.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4-bis(3,5-dibromo-4-hydroxyphenyl)pentanoic acid
IUPAC Traditional name
4,4-bis(3,5-dibromo-4-hydroxyphenyl)pentanoic acid
Synonyms
γ,γ-bis(3,5-DIBROMO-4-HYDROXYPHENYL)VALERIC ACID
CAS Number
126-00-1
PubChem SID
162096947
PubChem CID
228569

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05215294 external link Add to cart Please log in.
Data Source Data ID
PubChem 228569 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.2207155  H Acceptors
H Donor LogD (pH = 5.5) 3.5555465 
LogD (pH = 7.4) 1.7169359  Log P 6.6888814 
Molar Refractivity 120.6337 cm3 Polarizability 42.824417 Å3
Polar Surface Area 77.76 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05215294 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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