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MFCD00153774 molecular structure
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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

ChemBase ID: 131129
Molecular Formular: C19H21Br2NO2
Molecular Mass: 455.18354
Monoisotopic Mass: 452.99390292
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

Cite this record

CBID:131129 http://www.chembase.cn/molecule-131129.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-6-bromo-1-phenyl-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide
IUPAC Traditional name
6-br-apb hydrobromide
Synonyms
R(+)-6-Bromo-7,8-dihydroxy-3-allyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrobromide
R(+)-6-Bromo-APB hydrobromide
MDL Number
MFCD00153774
PubChem SID
162225407
24277887
PubChem CID
11957483

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B135 external link Add to cart Please log in.
Data Source Data ID
PubChem 11957483 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.542027  H Acceptors
H Donor LogD (pH = 5.5) 2.5381296 
LogD (pH = 7.4) 4.1491985  Log P 4.305752 
Molar Refractivity 97.9792 cm3 Polarizability 37.114826 Å3
Polar Surface Area 43.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Bioassay(PubChem)
Solubility
ethanol: soluble expand Show data source
Apperance
off-white solid expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... DRD1(1812) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B135 external link
Biochem/physiol Actions
D1 Dopamine receptor agonist; potent enantiomer.
Caution
Photosensitive

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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