methyl 4-amino-3-(benzyloxy)benzoate

• ChemBase ID: 61905
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: C(=O)(c1cc(c(cc1)N)OCc1ccccc1)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)OCc1ccccc1)N
• InChI: InChI=1S/C15H15NO3/c1-18-15(17)12-7-8-13(16)14(9-12)19-10-11-5-3-2-4-6-11/h2-9H,10,16H2,1H3
• InChIKey: IZHWXUWIXVXUDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12577089
• PubChem SID: 162027644
• PubChem CID: 25052945

CALCULATED PROPERTIES

• Acid pKa: 19.723328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.713639
• LogD (pH = 7.4): 2.7145865
• Log P: 2.7145987
• Molar Refractivity: 73.8595 cm^3
• Polarizability: 27.993616 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99 °C; 97-99°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%