4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenol

• ChemBase ID: 110216
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: CNCC(O)c1ccc(O)c(OC)c1
• Canonical SMILES: CNCC(c1ccc(c(c1)OC)O)O
• InChI: InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3
• InChIKey: JWJCTZKFYGDABJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenol
• IUPAC Traditional name: (+/-)-metanephrine
• Synonyms: Metanephrine; DL-METANEPHRINE HCl

Database IDs

• CAS Number: 5001-33-2; 4861-79-4
• PubChem SID: 162095585
• PubChem CID: 21100
• CHEMBL: 775
• Chemspider ID: 19844
• MeSH Name: Metanephrine
• Wikipedia Title: Metanephrine

CALCULATED PROPERTIES

• Acid pKa: 10.051413
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7117598
• LogD (pH = 7.4): -1.5211581
• Log P: -6.810773E-4
• Molar Refractivity: 53.7126 cm^3
• Polarizability: 21.12043 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Safety Statements: R

DETAILS

MP Biomedicals - 05214160

MP Biomedicals Rare Chemical collection