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

• ChemBase ID: 128662
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: Oc1ccc(cc1OC)C(O)CN
• Canonical SMILES: NCC(c1ccc(c(c1)OC)O)O
• InChI: InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3
• InChIKey: YNYAYWLBAHXHLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-1-hydroxyethyl)-2-methoxyphenol
• IUPAC Traditional name: (+/-)-normetanephrine
• Synonyms: Normetanephrine

Database IDs

• CAS Number: 97-31-4
• PubChem SID: 162222969
• PubChem CID: 1237
• CHEMBL: 774
• Chemspider ID: 1200
• MeSH Name: Normetanephrine
• Wikipedia Title: Normetanephrine

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