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13062-76-5 molecular structure
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4-[2-(methylamino)ethyl]phenol hydrochloride

ChemBase ID: 174458
Molecular Formular: C9H14ClNO
Molecular Mass: 187.66656
Monoisotopic Mass: 187.07639175
SMILES and InChIs

SMILES:
c1c(ccc(c1)CCNC)O.Cl
Canonical SMILES:
CNCCc1ccc(cc1)O.Cl
InChI:
InChI=1S/C9H13NO.ClH/c1-10-7-6-8-2-4-9(11)5-3-8;/h2-5,10-11H,6-7H2,1H3;1H
InChIKey:
JNZSSRZVHCKFLK-UHFFFAOYSA-N

Cite this record

CBID:174458 http://www.chembase.cn/molecule-174458.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(methylamino)ethyl]phenol hydrochloride
IUPAC Traditional name
N-methyltyramine hydrochloride
Synonyms
4-[2-(Methylamino)ethyl]phenol Hydrochloride
4-Hydroxy-N-methylphenethylamine Hydrochloride
N-Methyltyramine Hydrochloride
N-Methyl-p-tyramine Hydrochloride
CAS Number
13062-76-5
PubChem SID
164230368
PubChem CID
202623

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M332350 external link Add to cart
PubChem 202623 external link
Data Source Data ID Price
TRC
M332350 external link Add to cart Please log in.
Data Source Data ID
PubChem 202623 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.544686  H Acceptors
H Donor LogD (pH = 5.5) -1.7063428 
LogD (pH = 7.4) -1.068576  Log P 0.9605109 
Molar Refractivity 46.0419 cm3 Polarizability 17.915617 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
134-136°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M332350 external link
A component of beer which stimulates pancreatic exocrine secretion via cholinergic gastropancreatic reflex.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Milusheva, E., et al.: J. Neurochem., 105, 360 (2008)
  • • Tejwani, R., et al.: J. Pharm. Sci., 98, 4534 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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