2-amino-4-(benzyloxy)benzoic acid

• ChemBase ID: 802382
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(C(=O)O)c(cc(cc1)OCc1ccccc1)N
• Canonical SMILES: OC(=O)c1ccc(cc1N)OCc1ccccc1
• InChI: InChI=1S/C14H13NO3/c15-13-8-11(6-7-12(13)14(16)17)18-9-10-4-2-1-3-5-10/h1-8H,9,15H2,(H,16,17)
• InChIKey: UMYFFDOJVAUACL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(benzyloxy)benzoic acid
• IUPAC Traditional name: 2-amino-4-(benzyloxy)benzoic acid
• Synonyms: 2-AMINO-4-BENZYLOXYBENZOIC ACID

Database IDs

• CAS Number: 528872-40-4

CALCULATED PROPERTIES

• Acid pKa: 5.0250726
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3869827
• LogD (pH = 7.4): 0.64180124
• Log P: 3.0187047
• Molar Refractivity: 69.0904 cm^3
• Polarizability: 25.900934 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%