4-(2-amino-1-hydroxybutyl)benzene-1,2-diol

• ChemBase ID: 127351
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: Oc1ccc(cc1O)C(O)C(N)CC
• Canonical SMILES: CCC(C(c1ccc(c(c1)O)O)O)N
• InChI: InChI=1S/C10H15NO3/c1-2-7(11)10(14)6-3-4-8(12)9(13)5-6/h3-5,7,10,12-14H,2,11H2,1H3
• InChIKey: LENNRXOJHWNHSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-1-hydroxybutyl)benzene-1,2-diol
• IUPAC Traditional name: ethylnorepinephrine
• Synonyms: β,3,4-trihydroxy-''N''-ethyl-2-phenylethylamine; Ethylnorepinephrine

Database IDs

• CAS Number: 536-24-3
• PubChem SID: 162221672
• PubChem CID: 18538
• CHEMBL: 31159
• Chemspider ID: 17508
• Unique Ingredient Identifier: M6AY4VCZ0A
• Wikipedia Title: Ethylnorepinephrine

CALCULATED PROPERTIES

• Acid pKa: 9.669223
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.1705396
• LogD (pH = 7.4): -1.1230876
• Log P: 0.09875007
• Molar Refractivity: 53.3985 cm^3
• Polarizability: 21.049858 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Rx-only