bis(1-(4-hydroxy-3-methoxyphenyl)ethane-1,2-diol); piperazine

• ChemBase ID: 134133
• Molecular Formular: C22H34N2O8
• Molecular Mass: 454.51396
• Monoisotopic Mass: 454.23151606
• SMILES: COc1cc(ccc1O)C(CO)O.COc1cc(ccc1O)C(CO)O.C1CNCCN1
• Canonical SMILES: C1CNCCN1.OCC(c1ccc(c(c1)OC)O)O.OCC(c1ccc(c(c1)OC)O)O
• InChI: InChI=1S/2C9H12O4.C4H10N2/c2*1-13-9-4-6(8(12)5-10)2-3-7(9)11;1-2-6-4-3-5-1/h2*2-4,8,10-12H,5H2,1H3;5-6H,1-4H2
• InChIKey: KCECBJRHWSOTMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1-(4-hydroxy-3-methoxyphenyl)ethane-1,2-diol); piperazine
• IUPAC Traditional name: bis(methoxyhydroxyphenylglycol); piperazine
• Synonyms: MHPG piperazine; MOPEG piperazine; MOPEG; 4-Hydroxy-3-methoxyphenylglycol hemipiperazinium salt; β,4-Dihydroxy-3-methoxyphenethyl alcohol piperidinium salt; 3-Methoxy-4-hydroxy-phenylglycol piperazine; 4-Hydroxy-3-methoxyphenylglycol hemipiperazine salt; 4-Hydroxy-3-methoxyphenylglycol piperazine;; MHPG piperazine;; MOPEG piperazine;; MOPEG piperidinium salt; 3-甲氧基-4-羟基-苯乙二醇哌嗪; β,4-二羟基-3-甲氧基苯乙醇 哌啶盐; 4-羟基-3-甲氧基苯乙二醇 半哌嗪盐; 4-羟基-3-甲氧基苯基乙二醇哌嗪；; MHPG 哌嗪；; MOPEG 哌啶盐; MOPEG 哌嗪；; 4-羟基-3-甲氧基苯基乙二醇 半哌嗪盐

Database IDs

• CAS Number: 67423-45-4
• EC Number: 266-689-7
• MDL Number: MFCD00065957
• Beilstein Number: 7360817
• PubChem SID: 162228410; 24277759
• PubChem CID: 2723890

CALCULATED PROPERTIES

• Acid pKa: 9.909148
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.1143077
• LogD (pH = 7.4): 0.11299072
• Log P: 0.11432452
• Molar Refractivity: 47.2805 cm^3
• Polarizability: 18.408092 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-119 °C; 116-120 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC); 99%
• Empirical Formula (Hill Notation): C9H12O4 · 0.5C4H10N2

DETAILS

Sigma Aldrich - H1377

Biochem/physiol Actions
Cerebral norepinephrine metabolite.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. H1377.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 55605

Other Notes
Synthetic norepinephrine metabolite1,2