methyl 3-aminonaphthalene-2-carboxylate

• ChemBase ID: 258826
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1(c(cc2c(c1)cccc2)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2ccccc2cc1N
• InChI: InChI=1S/C12H11NO2/c1-15-12(14)10-6-8-4-2-3-5-9(8)7-11(10)13/h2-7H,13H2,1H3
• InChIKey: WHMQTPBEFHEYJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-aminonaphthalene-2-carboxylate
• IUPAC Traditional name: methyl 3-aminonaphthalene-2-carboxylate
• Synonyms: methyl 3-aminonaphthalene-2-carboxylate

Database IDs

• MDL Number: MFCD03425257
• PubChem SID: 164314736
• PubChem CID: 12471537

CALCULATED PROPERTIES

• Acid pKa: 18.895708
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.787165
• LogD (pH = 7.4): 2.7872722
• Log P: 2.7872736
• Molar Refractivity: 59.2339 cm^3
• Polarizability: 23.41033 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 3.298

Product Information

• Purity: 95%