ethyl 4-amino-3-hydroxybenzoate

• ChemBase ID: 275774
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)(c1cc(c(cc1)N)O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)O)N
• InChI: InChI=1S/C9H11NO3/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,11H,2,10H2,1H3
• InChIKey: SVLMEEHRAATUJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-3-hydroxybenzoate
• IUPAC Traditional name: ethyl 4-amino-3-hydroxybenzoate
• Synonyms: ethyl 4-amino-3-hydroxybenzoate

Database IDs

• MDL Number: MFCD01320538
• PubChem SID: 164331684
• PubChem CID: 12784565

CALCULATED PROPERTIES

• Acid pKa: 9.936031
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1998584
• LogD (pH = 7.4): 1.1997664
• Log P: 1.2010394
• Molar Refractivity: 49.5132 cm^3
• Polarizability: 18.359886 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 1.81

Product Information

• Purity: 95%