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(1R)-6-bromo-1-phenyl-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide
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ChemBase ID:
131129
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Molecular Formular:
C19H21Br2NO2
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Molecular Mass:
455.18354
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Monoisotopic Mass:
452.99390292
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SMILES and InChIs
SMILES:
C=CCN1CCc2c(cc(c(c2Br)O)O)[C@H](C1)c1ccccc1.Br
Canonical SMILES:
C=CCN1CCc2c([C@H](C1)c1ccccc1)cc(c(c2Br)O)O.Br
InChI:
InChI=1S/C19H20BrNO2.BrH/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13;/h2-7,11,16,22-23H,1,8-10,12H2;1H/t16-;/m1./s1
InChIKey:
CTAUBYSSTAODOD-PKLMIRHRSA-N
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Cite this record
CBID:131129 http://www.chembase.cn/molecule-131129.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R)-6-bromo-1-phenyl-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide
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IUPAC Traditional name
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Synonyms
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R(+)-6-Bromo-7,8-dihydroxy-3-allyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrobromide
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R(+)-6-Bromo-APB hydrobromide
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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8.542027
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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2.5381296
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LogD (pH = 7.4)
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4.1491985
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Log P
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4.305752
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Molar Refractivity
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97.9792 cm3
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Polarizability
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37.114826 Å3
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Polar Surface Area
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43.7 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
B135
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Biochem/physiol Actions D1 Dopamine receptor agonist; potent enantiomer. Caution Photosensitive |
PATENTS
PATENTS
PubChem Patent
Google Patent