3-amino-4-phenoxybenzoic acid

• ChemBase ID: 269041
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: C(=O)(c1cc(c(Oc2ccccc2)cc1)N)O
• Canonical SMILES: Nc1cc(ccc1Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C13H11NO3/c14-11-8-9(13(15)16)6-7-12(11)17-10-4-2-1-3-5-10/h1-8H,14H2,(H,15,16)
• InChIKey: BBCRLBBRTVEVSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-phenoxybenzoic acid
• IUPAC Traditional name: 3-amino-4-phenoxybenzoic acid
• Synonyms: 3-amino-4-phenoxybenzoic acid

Database IDs

• MDL Number: MFCD12896443
• PubChem SID: 164324951
• PubChem CID: 20495684

CALCULATED PROPERTIES

• Acid pKa: 4.989184
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6733638
• LogD (pH = 7.4): -0.07997152
• Log P: 2.30219
• Molar Refractivity: 64.2554 cm^3
• Polarizability: 24.121927 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 3.256

Product Information

• Purity: 95%