2-amino-5-phenoxybenzoic acid

• ChemBase ID: 263626
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1(C(=O)O)c(ccc(c1)Oc1ccccc1)N
• Canonical SMILES: OC(=O)c1cc(ccc1N)Oc1ccccc1
• InChI: InChI=1S/C13H11NO3/c14-12-7-6-10(8-11(12)13(15)16)17-9-4-2-1-3-5-9/h1-8H,14H2,(H,15,16)
• InChIKey: DQQGVGXQQYLHTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-phenoxybenzoic acid
• IUPAC Traditional name: 2-amino-5-phenoxybenzoic acid
• Synonyms: 2-amino-5-phenoxybenzoic acid

Database IDs

• MDL Number: MFCD06409277
• PubChem SID: 164319536
• PubChem CID: 14233437

CALCULATED PROPERTIES

• Acid pKa: 4.699807
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.848675
• LogD (pH = 7.4): 0.109952085
• Log P: 2.95219
• Molar Refractivity: 64.2554 cm^3
• Polarizability: 24.12169 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 3.306

Product Information

• Purity: 95%