methyl 2-[(4-aminonaphthalen-1-yl)oxy]acetate

• ChemBase ID: 237778
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c12c(c(ccc1OCC(=O)OC)N)cccc2
• Canonical SMILES: COC(=O)COc1ccc(c2c1cccc2)N
• InChI: InChI=1S/C13H13NO3/c1-16-13(15)8-17-12-7-6-11(14)9-4-2-3-5-10(9)12/h2-7H,8,14H2,1H3
• InChIKey: GTWCPDPLKYLNER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(4-aminonaphthalen-1-yl)oxy]acetate
• IUPAC Traditional name: methyl 2-[(4-aminonaphthalen-1-yl)oxy]acetate
• Synonyms: methyl 2-[(4-aminonaphthalen-1-yl)oxy]acetate

Database IDs

• MDL Number: MFCD18998458
• PubChem SID: 164293688
• PubChem CID: 59553142

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.549722
• LogD (pH = 7.4): 1.5993316
• Log P: 1.6000028
• Molar Refractivity: 64.5255 cm^3
• Polarizability: 25.93643 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 1.796

Product Information

• Purity: 95%