1-(4-amino-2-hydroxyphenyl)propan-1-one

• ChemBase ID: 79914
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: O=C(c1ccc(cc1O)N)CC
• Canonical SMILES: CCC(=O)c1ccc(cc1O)N
• InChI: InChI=1S/C9H11NO2/c1-2-8(11)7-4-3-6(10)5-9(7)12/h3-5,12H,2,10H2,1H3
• InChIKey: GTOIQUKRGYQXBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-2-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(4-amino-2-hydroxyphenyl)propan-1-one
• Synonyms: 1-(4-Amino-2-hydroxyphenyl)propan-1-one

Database IDs

• MDL Number: MFCD00218584
• PubChem SID: 162044677
• PubChem CID: 2775601

CALCULATED PROPERTIES

• Acid pKa: 10.334657
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.748285
• LogD (pH = 7.4): 1.7484287
• Log P: 1.748938
• Molar Refractivity: 47.769 cm^3
• Polarizability: 17.651432 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant