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

• ChemBase ID: 34856
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: c1(cc(O)ccc1)C(O)CN
• Canonical SMILES: NCC(c1cccc(c1)O)O
• InChI: InChI=1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2
• InChIKey: LRCXRAABFLIVAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1-hydroxyethyl)phenol
• IUPAC Traditional name: norfenefrine
• Synonyms: 3-(2-Amino-1-hydroxyethyl)phenol; Norfenephrine; Norphenephrine; Norphenylephrine; ''meta''-Norsynephrine; ''meta''-Octopamine; 3-Octopamine; Norfenefrine

Database IDs

• CAS Number: 15308-34-6; 536-21-0
• MDL Number: MFCD00215852
• PubChem SID: 160998163
• PubChem CID: 4538
• ATC CODE: C01CA05
• CHEMBL: 358040
• Chemspider ID: 4379
• KEGG ID: D08286
• Unique Ingredient Identifier: D2P3M6SRN5
• Wikipedia Title: Norfenefrine

CALCULATED PROPERTIES

• Acid pKa: 9.559999
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.7599978
• LogD (pH = 7.4): -1.5108275
• Log P: -0.32475632
• Molar Refractivity: 42.4748 cm^3
• Polarizability: 16.753136 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Pharmacology Properties

• Legal Status: Rx-only