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162334-97-6 molecular structure
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N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]formamide

ChemBase ID: 162828
Molecular Formular: C17H17Br2NO4
Molecular Mass: 459.12918
Monoisotopic Mass: 456.95243203
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)CN(CCc1ccc(c(c1)Br)O)C=O)Br)OC)O
Canonical SMILES:
O=CN(Cc1cc(O)c(cc1Br)OC)CCc1ccc(c(c1)Br)O
InChI:
InChI=1S/C17H17Br2NO4/c1-24-17-8-13(18)12(7-16(17)23)9-20(10-21)5-4-11-2-3-15(22)14(19)6-11/h2-3,6-8,10,22-23H,4-5,9H2,1H3
InChIKey:
CKEYUZMSEQUVIP-UHFFFAOYSA-N

Cite this record

CBID:162828 http://www.chembase.cn/molecule-162828.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]formamide
IUPAC Traditional name
N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]formamide
Synonyms
N-(2-Bromo-5-hydroxy-4-methoxy-benzyl)-N-[2-(3-bromo-4-hydroxy-phenyl)-ethyl]-formamide
N-(3-Bromo-4-hydroxyphenethyl)-N-(2-bromo-5-hydroxy-4-methoxybenzyl)formamide
CAS Number
162334-97-6
PubChem SID
162256963
PubChem CID
10434324

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B684471 external link Add to cart
PubChem 10434324 external link
Data Source Data ID Price
TRC
B684471 external link Add to cart Please log in.
Data Source Data ID
PubChem 10434324 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.100878  H Acceptors
H Donor LogD (pH = 5.5) 3.8775954 
LogD (pH = 7.4) 3.7997048  Log P 3.878676 
Molar Refractivity 99.4196 cm3 Polarizability 38.006157 Å3
Polar Surface Area 70.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Apperance
Brown Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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