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78950-78-4 molecular structure
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(7S)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol hydrobromide

ChemBase ID: 133267
Molecular Formular: C16H26BrNO
Molecular Mass: 328.28774
Monoisotopic Mass: 327.11977646
SMILES and InChIs

SMILES:
CCCN(CCC)[C@H]1CCc2cccc(c2C1)O.Br
Canonical SMILES:
CCCN([C@H]1CCc2c(C1)c(O)ccc2)CCC.Br
InChI:
InChI=1S/C16H25NO.BrH/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14;/h5-7,14,18H,3-4,8-12H2,1-2H3;1H/t14-;/m0./s1
InChIKey:
BATPBOZTBNNDLN-UQKRIMTDSA-N

Cite this record

CBID:133267 http://www.chembase.cn/molecule-133267.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(7S)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol hydrobromide
IUPAC Traditional name
(7S)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol hydrobromide
Synonyms
S(-)-8-OH-DPAT HBr
S(-)-8-Hydroxy-DPAT hydrobromide
CAS Number
78950-78-4
MDL Number
MFCD00153811
PubChem SID
24895459
162227544
PubChem CID
10125796

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
H141 external link Add to cart Please log in.
Data Source Data ID
PubChem 10125796 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.8180685  H Acceptors
H Donor LogD (pH = 5.5) 0.726973 
LogD (pH = 7.4) 1.4670886  Log P 3.539658 
Molar Refractivity 77.4626 cm3 Polarizability 30.019728 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Apperance
white solid expand Show data source
Optical Rotation
[α]25/D -67.8° in methanol(lit.) 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

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - H141 external link
Biochem/physiol Actions
Partial 5-HT1A serotonin receptor agonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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