methyl 6-(dimethylamino)naphthalene-2-carboxylate

• ChemBase ID: 292513
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: COC(=O)c1cc2c(cc1)cc(cc2)N(C)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)ccc(c2)N(C)C
• InChI: InChI=1S/C14H15NO2/c1-15(2)13-7-6-10-8-12(14(16)17-3)5-4-11(10)9-13/h4-9H,1-3H3
• InChIKey: YNDOGGZQRKTTKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(dimethylamino)naphthalene-2-carboxylate
• IUPAC Traditional name: methyl 6-(dimethylamino)naphthalene-2-carboxylate
• Synonyms: Methyl 6-(dimethylamino)-2-naphthoate

Database IDs

• CAS Number: 5043-06-1
• PubChem SID: 180678044
• PubChem CID: 70701042

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.971459
• LogD (pH = 7.4): 3.0727856
• Log P: 3.0742433
• Molar Refractivity: 68.9621 cm^3
• Polarizability: 27.10002 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%