methyl 2-amino-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate

• ChemBase ID: 798666
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: c1c(c2c(c(c1)OC)CCC(C2)(C(=O)OC)N)OC
• Canonical SMILES: COC(=O)C1(N)CCc2c(C1)c(OC)ccc2OC
• InChI: InChI=1S/C14H19NO4/c1-17-11-4-5-12(18-2)10-8-14(15,13(16)19-3)7-6-9(10)11/h4-5H,6-8,15H2,1-3H3
• InChIKey: FJOHNAWIKHXDST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
• IUPAC Traditional name: methyl 2-amino-5,8-dimethoxy-3,4-dihydro-1H-naphthalene-2-carboxylate
• Synonyms: methyl 2-amino-5,8-dimethoxy-1,2,3,4-tetrahydroNaphthalene-2-carboxylate

Database IDs

• CAS Number: 99907-80-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19761628
• LogD (pH = 7.4): 1.2655822
• Log P: 1.4685817
• Molar Refractivity: 70.6871 cm^3
• Polarizability: 27.98435 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%