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125941-87-9 molecular structure
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(5R)-8-chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol hydrochloride

ChemBase ID: 132150
Molecular Formular: C17H19Cl2NO
Molecular Mass: 324.24486
Monoisotopic Mass: 323.08436959
SMILES and InChIs

SMILES:
CN1CCc2cc(c(cc2[C@H](C1)c1ccccc1)O)Cl.Cl
Canonical SMILES:
CN1CCc2c([C@H](C1)c1ccccc1)cc(c(c2)Cl)O.Cl
InChI:
InChI=1S/C17H18ClNO.ClH/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12;/h2-6,9-10,15,20H,7-8,11H2,1H3;1H/t15-;/m1./s1
InChIKey:
OYCAEWMSOPMASE-XFULWGLBSA-N

Cite this record

CBID:132150 http://www.chembase.cn/molecule-132150.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5R)-8-chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol hydrochloride
IUPAC Traditional name
(5R)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol hydrochloride
Synonyms
R(+)-7-Chloro-8-hydroxy-3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride
R(+)-SCH-23390 hydrochloride
(5R)-8-Chloro-2,3,4,5-tetrahydro-3-methyl-5-phenyl-1H-3-benzazepin-7-ol Hydrochloride
(R)-Sch 23390 Hydrochloride
(R)-(+)-Sch 23390 Hydrochloride
CAS Number
125941-87-9
MDL Number
MFCD00069249
PubChem SID
24277910
162226427
PubChem CID
11957535

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11957535 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7272134  H Acceptors
H Donor LogD (pH = 5.5) 1.1550401 
LogD (pH = 7.4) 2.7690248  Log P 3.0575705 
Molar Refractivity 84.0176 cm3 Polarizability 32.255955 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
H2O: >5 mg/mL expand Show data source
Apperance
white solid expand Show data source
Optical Rotation
[α]/D +32.1°, c = 1 in DMF(lit.) expand Show data source
Storage Condition
protect from light expand Show data source
MSDS Link
Download 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
Gene Information
human ... DRD1(1812) expand Show data source
Purity
≥98% (HPLC) expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - D054 external link
Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Biochem/physiol Actions
R(+)-SCH-23390 hydrochloride is a selective D1 dopamine receptor antagonist.
Legal Information
Sold with the permission of Schering-Plough.
Sigma Aldrich - C0206 external link
Biochem/physiol Actions
Selective D1 dopamine receptor antagonist
Toronto Research Chemicals - S199925 external link
A selective dopamine D1 receptor antagonist.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hiroi, N., et al.: Brain Res., 552, 141 (1991)
  • • Kafka, S., et al.: Eur. J .Pharmacol., 295, 147 (1991)
  • • Meririnne, E., et al.: J. Pharmacol. Exp. Ther., 298, 539 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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