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889676-36-2 molecular structure
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4-bromo-N,N-diethyl-3-methoxybenzamide

ChemBase ID: 91361
Molecular Formular: C12H16BrNO2
Molecular Mass: 286.16494
Monoisotopic Mass: 285.03644076
SMILES and InChIs

SMILES:
O=C(c1cc(c(cc1)Br)OC)N(CC)CC
Canonical SMILES:
CCN(C(=O)c1ccc(c(c1)OC)Br)CC
InChI:
InChI=1S/C12H16BrNO2/c1-4-14(5-2)12(15)9-6-7-10(13)11(8-9)16-3/h6-8H,4-5H2,1-3H3
InChIKey:
NWNLRFDXNWIDEK-UHFFFAOYSA-N

Cite this record

CBID:91361 http://www.chembase.cn/molecule-91361.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-N,N-diethyl-3-methoxybenzamide
IUPAC Traditional name
4-bromo-N,N-diethyl-3-methoxybenzamide
Synonyms
N,N-Diethyl-4-bromo-3-methoxybenzamide 98%
CAS Number
889676-36-2
MDL Number
MFCD08436037
PubChem SID
162078060
PubChem CID
25307032

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 25307032 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.595935  LogD (pH = 7.4) 2.5959356 
Log P 2.5959356  Molar Refractivity 68.513 cm3
Polarizability 25.859652 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
68-70°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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