2-amino-4-(4-methoxyphenyl)benzoic acid

• ChemBase ID: 118824
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(c(cc(c2ccc(cc2)OC)cc1)N)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(c1)N)C(=O)O
• InChI: InChI=1S/C14H13NO3/c1-18-11-5-2-9(3-6-11)10-4-7-12(14(16)17)13(15)8-10/h2-8H,15H2,1H3,(H,16,17)
• InChIKey: ZSXWYUBHMYUJRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(4-methoxyphenyl)benzoic acid
• IUPAC Traditional name: 2-amino-4-(4-methoxyphenyl)benzoic acid
• Synonyms: 3-amino-4'-methoxybiphenyl-4-carboxylic acid

Database IDs

• CAS Number: 861389-74-4
• MDL Number: MFCD07357345
• PubChem SID: 162098696
• PubChem CID: 45497362

CALCULATED PROPERTIES

• Acid pKa: 4.8478413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.099888
• LogD (pH = 7.4): 0.33972156
• Log P: 2.9414568
• Molar Refractivity: 69.614 cm^3
• Polarizability: 27.254932 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.862

Product Information

• Purity: 95+%