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164226022 molecular structure
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3-[2-amino(2H6)propyl]phenol hydrobromide

ChemBase ID: 170112
Molecular Formular: C9H14BrNO
Molecular Mass: 232.11756
Monoisotopic Mass: 231.02587607
SMILES and InChIs

SMILES:
c1(cccc(c1)CC(N)C)O.Br
Canonical SMILES:
CC(Cc1cccc(c1)O)N.Br
InChI:
InChI=1S/C9H13NO.BrH/c1-7(10)5-8-3-2-4-9(11)6-8;/h2-4,6-7,11H,5,10H2,1H3;1H
InChIKey:
GTBIZADMZLFAFS-UHFFFAOYSA-N

Cite this record

CBID:170112 http://www.chembase.cn/molecule-170112.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[2-amino(2H6)propyl]phenol hydrobromide
IUPAC Traditional name
3-[2-amino(2H6)propyl]phenol hydrobromide
Synonyms
m-(2-Aminopropyl)phenol-d6 Hydrobromide
(±)-Desoxymetaraminol-d6 Hydrobromide
3-(2-Aminopropyl)phenol-d6 Hydrobromide
3-Hydroxy-α-methylphenethylamine-d6 Hydrobromide
dl-m-Hydroxyamphetamine-d6 Hydrobromide
α-Methyl-m-tyramine-d6 Hydrobromide
rac 3-Hydroxy Amphetamine-d6 Hydrobromide
PubChem SID
164226022
PubChem CID
71748808

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H797902 external link Add to cart
PubChem 71748808 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71748808 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.359088  H Acceptors
H Donor LogD (pH = 5.5) -1.5161824 
LogD (pH = 7.4) -0.9288873  Log P 0.9693838 
Molar Refractivity 45.6861 cm3 Polarizability 17.996536 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H797902 external link
Labelled 3-Hydroxyamphetamine. 3-Hydroxyamphetamine is a metabolite of Amphetamine (A634248). 3-Hydroxyamphetamine is a false dopaminergic transmitter in the brain striatum.

REFERENCES

REFERENCES

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  • • Shore, P.A. et al.: Biochem. Pharmacol., 1, 417 (1974)
  • • Jonsson, J.: Res. Comm. Chem. Pathol. Pharmacol., 18, 189 (1974)
  • • Dougan, D.F.H. et al.: Br. J. Pharmacol., 80, 309 (1974)
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PATENTS

PATENTS

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INTERNET

INTERNET

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