Cas no 4502-14-1 (Benzenemethanol, a-(aminomethyl)-4-hydroxy-,hydrochloride (1:1))
4502-14-1 structure
Product Name:Benzenemethanol, a-(aminomethyl)-4-hydroxy-,hydrochloride (1:1)
CAS No:4502-14-1
MF:C8H12ClNO2
MW:189.639381408691
CID:330555
PubChem ID:20592
Update Time:2025-04-19
Benzenemethanol, a-(aminomethyl)-4-hydroxy-,hydrochloride (1:1) Chemical and Physical Properties
Names and Identifiers
-
- Benzenemethanol, a-(aminomethyl)-4-hydroxy-,hydrochloride (1:1)
- [2-hydroxy-2-(4-hydroxyphenyl)ethyl]azanium,chloride
- Octopamine
- 1-(4-Hydroxyphenyl)-2-aminoethanol hydrochloride
- Benzenemethanol, alpha-(aminomethyl)-4-hydroxy-, hydrochloride (9CI)
- Benzyl alcohol, alpha-(aminomethyl)-p-hydroxy-, hydrochloride
- 4502-14-1
- [2-hydroxy-2-(4-hydroxyphenyl)ethyl]azanium;chloride
- CHEBI:181454
-
- Inchi： 1S/C8H11NO2.ClH/c9-5-8(11)6-1-3-7(10)4-2-6;/h1-4,8,10-11H,5,9H2;1H
- InChI Key： PUMZXCBVHLCWQG-UHFFFAOYSA-N
- SMILES： [Cl-].OC(C1C=CC(=CC=1)O)C[NH3+]
Computed Properties
- Exact Mass: 189.056
- Monoisotopic Mass: 189.056
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 2
- Complexity: 111
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: 2
- XLogP3: nothing
- Topological Polar Surface Area: 68.1A^2
Experimental Properties
- Boiling Point: 360.7°Cat760mmHg
- Flash Point: 172°C
Benzenemethanol, a-(aminomethyl)-4-hydroxy-,hydrochloride (1:1) Related Literature
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Milan B. Vrane?,Jovana J. Pani?,Aleksandar S. Tot,Sne?ana M. Papovi?,Sergej M. Ostoji?,Slobodan B. Gad?uri? Food Funct. 2018 9 5569
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2. The resolution and absolute configuration by X-ray crystallography of the isomeric octopamines and synephrinesJohn M. Midgley,C. Mohan Thonoor,Alex F. Drake,Clyde M. Williams,Anna E. Koziol,Gus J. Palenik J. Chem. Soc. Perkin Trans. 2 1989 963
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Oksana Danylyuk CrystEngComm 2018 20 7642
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4. The biosynthesis of tuberin from tyrosine and glycine; observations on the stereochemistry associated with the conversion of glycine through methylenetetrahydrofolate into methenyltetrahydrofolateKarl M. Cable,Richard B. Herbert,Jonathan Mann J. Chem. Soc. Perkin Trans. 1 1987 1593
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Ji Hye Kang,Cheal Kim Photochem. Photobiol. Sci. 2018 17 442
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