3-(2-amino-1-hydroxypropyl)phenol

• ChemBase ID: 128284
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: OC(c1cc(O)ccc1)C(N)C
• Canonical SMILES: CC(C(c1cccc(c1)O)O)N
• InChI: InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3
• InChIKey: WXFIGDLSSYIKKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1-hydroxypropyl)phenol
• IUPAC Traditional name: metaraminol hydrochloride
• Synonyms: m-hydroxypropadrine; m-hydroxyphenylpropanolamine; α-methyl-m-octopamine; 3,β-dihydroxyamphetamine; 3,β-dihydroxy-α-methylphenethylamine; Meta-Hydroxynorephedrine

Database IDs

• CAS Number: 7619-17-2
• PubChem SID: 162222592
• PubChem CID: 4087
• Chemspider ID: 3945
• Wikipedia Title: Meta-Hydroxynorephedrine

CALCULATED PROPERTIES

• Acid pKa: 9.031579
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.383171
• LogD (pH = 7.4): -1.2987354
• Log P: -0.045079757
• Molar Refractivity: 46.8936 cm^3
• Polarizability: 18.594221 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Non-regulated