methyl 4-aminooxanthrene-2-carboxylate

• ChemBase ID: 56017
• Molecular Formular: C14H11NO4
• Molecular Mass: 257.24144
• Monoisotopic Mass: 257.06880784
• SMILES: c12Oc3c(Oc1cc(C(=O)OC)cc2N)cccc3
• Canonical SMILES: COC(=O)c1cc2Oc3ccccc3Oc2c(c1)N
• InChI: InChI=1S/C14H11NO4/c1-17-14(16)8-6-9(15)13-12(7-8)18-10-4-2-3-5-11(10)19-13/h2-7H,15H2,1H3
• InChIKey: MCUGQTUEXRHMCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-aminooxanthrene-2-carboxylate
• IUPAC Traditional name: methyl 4-aminooxanthrene-2-carboxylate
• Synonyms: Methyl 4-aminooxanthrene-2-carboxylate

Database IDs

• MDL Number: MFCD12033645
• PubChem SID: 162060780
• PubChem CID: 26433870

CALCULATED PROPERTIES

• Acid pKa: 18.140816
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1751082
• LogD (pH = 7.4): 2.1751251
• Log P: 2.1751254
• Molar Refractivity: 69.2073 cm^3
• Polarizability: 26.237768 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false