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113853-92-2 molecular structure
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2,3,4,5-tetrahydro-1H-2-benzazepine-7,8-diol hydrobromide

ChemBase ID: 167883
Molecular Formular: C10H14BrNO2
Molecular Mass: 260.12766
Monoisotopic Mass: 259.02079069
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)CCCNC2)O)O.Br
Canonical SMILES:
Oc1cc2CNCCCc2cc1O.Br
InChI:
InChI=1S/C10H13NO2.BrH/c12-9-4-7-2-1-3-11-6-8(7)5-10(9)13;/h4-5,11-13H,1-3,6H2;1H
InChIKey:
QELFRECJCWLACD-UHFFFAOYSA-N

Cite this record

CBID:167883 http://www.chembase.cn/molecule-167883.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,4,5-tetrahydro-1H-2-benzazepine-7,8-diol hydrobromide
IUPAC Traditional name
2,3,4,5-tetrahydro-1H-2-benzazepine-7,8-diol hydrobromide
Synonyms
2,3,4,5-Tetrahydro-1H-2-benzazepine-7,8-diol Hydrobromide
7,8-Dihydroxy-2,3,4,5-tetrahydro-2-benzazepine, Hydrobromide
CAS Number
113853-92-2
PubChem SID
162262016
PubChem CID
14075806

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D455025 external link Add to cart
PubChem 14075806 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 14075806 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.807469  H Acceptors
H Donor LogD (pH = 5.5) -1.7140714 
LogD (pH = 7.4) -0.42965686  Log P 0.78908753 
Molar Refractivity 51.1784 cm3 Polarizability 19.617579 Å3
Polar Surface Area 52.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF expand Show data source
DMSO expand Show data source
Water expand Show data source
Apperance
Grey 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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