Home > Compound List > Compound details
71636-61-8 molecular structure
click picture or here to close

6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide

ChemBase ID: 132871
Molecular Formular: C16H17BrClNO2
Molecular Mass: 370.66868
Monoisotopic Mass: 369.01311847
SMILES and InChIs

SMILES:
c1ccc(cc1)C1CNCCc2c1cc(c(c2Cl)O)O.Br
Canonical SMILES:
Oc1c(O)cc2c(c1Cl)CCNCC2c1ccccc1.Br
InChI:
InChI=1S/C16H16ClNO2.BrH/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20;/h1-5,8,13,18-20H,6-7,9H2;1H
InChIKey:
RMIJGBMRNYUZRG-UHFFFAOYSA-N

Cite this record

CBID:132871 http://www.chembase.cn/molecule-132871.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide
IUPAC Traditional name
6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide
Synonyms
(±)-SKF-81297 hydrobromide
(±)-6-Chloro-7,8-dihydroxy-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrobromide
(±)-6-Chloro-PB hydrobromide
CAS Number
71636-61-8
MDL Number
MFCD00153782
PubChem SID
162227148
24277934
PubChem CID
11957706

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
S143 external link Add to cart Please log in.
Data Source Data ID
PubChem 11957706 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.121014  H Acceptors
H Donor LogD (pH = 5.5) 0.26194495 
LogD (pH = 7.4) 1.5638976  Log P 2.2646222 
Molar Refractivity 80.7038 cm3 Polarizability 31.021591 Å3
Polar Surface Area 52.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO: >10 mg/mL expand Show data source
ethanol: soluble6.3 mg/mL expand Show data source
H2O: soluble1.7 mg/mL expand Show data source
Apperance
white to light tan solid expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
22-26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... DRD1(1812) expand Show data source
Purity
≥98% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S143 external link
Biochem/physiol Actions
(+/-)-6-Chloro-PB HBr is a full D1 dopamine receptor agonist.
Caution
Product is air and light sensitive

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle