methyl 3-amino-4-(3-methylphenoxy)benzoate

• ChemBase ID: 50236
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: C(=O)(c1cc(c(Oc2cc(ccc2)C)cc1)N)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)Oc1cccc(c1)C
• InChI: InChI=1S/C15H15NO3/c1-10-4-3-5-12(8-10)19-14-7-6-11(9-13(14)16)15(17)18-2/h3-9H,16H2,1-2H3
• InChIKey: UQUASRHGLWAKLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-(3-methylphenoxy)benzoate
• IUPAC Traditional name: methyl 3-amino-4-(3-methylphenoxy)benzoate
• Synonyms: Methyl 3-amino-4-(3-methylphenoxy)benzoate

Database IDs

• MDL Number: MFCD09054791
• PubChem SID: 162054999
• PubChem CID: 53410614

CALCULATED PROPERTIES

• Acid pKa: 19.109356
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1614382
• LogD (pH = 7.4): 3.1615045
• Log P: 3.1615055
• Molar Refractivity: 74.0657 cm^3
• Polarizability: 27.977915 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false