2-amino-1-(3,4-dihydroxyphenyl)propan-1-one

• ChemBase ID: 160018
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(c(ccc(c1)C(=O)C(N)C)O)O
• Canonical SMILES: CC(C(=O)c1ccc(c(c1)O)O)N
• InChI: InChI=1S/C9H11NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,11-12H,10H2,1H3
• InChIKey: VTUFBPJUFSJZCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3,4-dihydroxyphenyl)propan-1-one
• IUPAC Traditional name: 2-amino-1-(3,4-dihydroxyphenyl)propan-1-one
• Synonyms: 2-Amino-1-(3,4-dihydroxyphenyl)-1-propanone; 2-Amino-3',4'-dihydroxypropiophenone

Database IDs

• CAS Number: 19490-60-9
• PubChem SID: 162254153
• PubChem CID: 4138274

CALCULATED PROPERTIES

• Acid pKa: 8.0481
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4229574
• LogD (pH = 7.4): 0.071921095
• Log P: 0.07601371
• Molar Refractivity: 48.2762 cm^3
• Polarizability: 18.654892 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Ethanol; Methanol; Water
• Apperance: Yellowish Green Solid
• Melting Point: 191-195°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under inert atmosphere