4-(2-amino-1-hydroxyethyl)-2-methoxyphenol hydrochloride

• ChemBase ID: 102903
• Molecular Formular: C9H14ClNO3
• Molecular Mass: 219.66536
• Monoisotopic Mass: 219.06622099
• SMILES: Cl.COc1cc(ccc1O)C(O)CN
• Canonical SMILES: NCC(c1ccc(c(c1)OC)O)O.Cl
• InChI: InChI=1S/C9H13NO3.ClH/c1-13-9-4-6(8(12)5-10)2-3-7(9)11;/h2-4,8,11-12H,5,10H2,1H3;1H
• InChIKey: VKFPRGQZWKTEON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-1-hydroxyethyl)-2-methoxyphenol hydrochloride
• IUPAC Traditional name: (+/-)-normetanephrine hydrochloride
• Synonyms: α-(Aminomethyl)-4-hydroxy-3-methoxybenzyl alcohol hydrochloride; Normetanephrine hydrochloride; DL-α-(Aminomethyl)-4-hydroxy-3-methoxybenzenemethanol hydrochloride; DL-NORMETANEPHRINE HYDROCHLORIDE; α-(Aminomethyl)-4-hydroxy-3-methoxy-benzenemethanol Hydrochloride; (+/-)-Normetanephrine Hydrochloride; 3-Methoxy-4,β-dihydroxyphenylethylamine Hydrochloride; dl-Normetanephrine Hydrochloride; rac Normetanephrine Hydrochloride; DL-α-(Aminomethyl)-4-hydroxy-3-methoxybenzenemethanol hydrochloride; DL-Normetanephrine hydrochloride; M-O-METHYLNORADRENALINE HCl

Database IDs

• CAS Number: 1011-74-1
• EC Number: 213-787-2
• MDL Number: MFCD00012882
• PubChem SID: 24277786; 162088303; 24857253
• PubChem CID: 102542

CALCULATED PROPERTIES

• Acid pKa: 9.987293
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.927058
• LogD (pH = 7.4): -1.7072066
• Log P: -0.3874527
• Molar Refractivity: 48.938 cm^3
• Polarizability: 19.283466 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; H2O: soluble50 mg/mL; Methanol
• Apperance: Pale Yellow to tan Solid
• Melting Point: 204 °C (dec.)(lit.); 212-214°C

Safety Information

• Storage Condition: Refrigerator, under inert atmosphere; Room Temperature (15-30°C)
• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~98%; ≥98%; 98%
• Linear Formula: HOC6H3(OCH3)CH(CH2NH2)OH · HCl

DETAILS

MP Biomedicals - 05215370

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02105174

Hydrochloride
Crystalline
Purity: ~98%

Sigma Aldrich - N7127

Biochem/physiol Actions
Norepinephrine metabolite.
包装
1 g in glass bottle
100, 250, 500 mg in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. N7127.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 286885

Packaging
500 mg in glass bottle

Toronto Research Chemicals - N721500

A metabolite of Epinephrine ((E588585). A naturraly occurring derivative of Epinephrine, found together with Metanephrine in urine and in certain tissues.

REFERENCES

• Eisenhofer, G., et al.: J. Clin. Endocrinol. Metab., 82, 3864 (1997)
• Akiyama, T., et al.: Cardiovasc. Res., 49, 78 (1997)
• Burke, W., et al.: Brain Res., 891, 218 (1997)