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828-06-8 molecular structure
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4-(2-aminopropyl)benzene-1,2-diol hydrochloride

ChemBase ID: 167744
Molecular Formular: C9H14ClNO2
Molecular Mass: 203.66596
Monoisotopic Mass: 203.07130637
SMILES and InChIs

SMILES:
Cl.c1(c(ccc(c1)CC(N)C)O)O
Canonical SMILES:
CC(Cc1ccc(c(c1)O)O)N.Cl
InChI:
InChI=1S/C9H13NO2.ClH/c1-6(10)4-7-2-3-8(11)9(12)5-7;/h2-3,5-6,11-12H,4,10H2,1H3;1H
InChIKey:
MCRAZJGRCJLDOI-UHFFFAOYSA-N

Cite this record

CBID:167744 http://www.chembase.cn/molecule-167744.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-aminopropyl)benzene-1,2-diol hydrochloride
IUPAC Traditional name
α-methyldopamine hydrochloride
Synonyms
4-(2-Aminopropyl)-1,2-benzenediol Hydrochloride
4-(2-Aminopropyl)pyrocatechol Hydrochloride
(+/-)-α-Methyldopamine hydrochloride
DL-α-Methyldopamine Hydrochloride
α-Methyldopamine Hydrochloride
3,4-Dihydroxy Amphetamine Hydrochloride
4-(2-aminopropyl)benzene-1,2-diol hydrochloride
CAS Number
828-06-8
PubChem SID
162261877
PubChem CID
71316210

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71316210 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.1716585  H Acceptors
H Donor LogD (pH = 5.5) -1.8158394 
LogD (pH = 7.4) -1.1611546  Log P 0.3957082 
Molar Refractivity 47.667 cm3 Polarizability 18.507736 Å3
Polar Surface Area 66.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.478 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D450110 external link
A metabolite of 3,4-Methylenedioxy methamphetamine (MDMA, "ecstasy") (M303985).

REFERENCES

REFERENCES

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  • • Borgman, R., et al.: J. Med. Chem., 17, 427 (1974)
  • • Forsling, M., et al.: J. Pharm. Pharmacol., 53, 1357 (1974)
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PATENTS

PATENTS

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INTERNET

INTERNET

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