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

• ChemBase ID: 160259
• Molecular Formular: C14H19NO4
• Molecular Mass: 266.29761484
• Monoisotopic Mass: 266.13476293
• SMILES: c1cc(c2c(c1OC)C[C@](CC2)([13C](=O)OC)N)OC
• Canonical SMILES: CO[13C](=O)[C@@]1(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/t14-/m1/s1/i13+1
• InChIKey: FJOHNAWIKHXDST-UHDONOJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-amino-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
• IUPAC Traditional name: methyl (2R)-2-amino-5,8-dimethoxy-3,4-dihydro-1H-naphthalene-2-carboxylate
• Synonyms: (R)-2-Amino-1,2,3,4-tetrahydro-5,8-dimethoxy-2-naphthalenecarboxylic Acid Methyl Ester-13C; (2R)-2-Amino-1,2,3,4-tetrahydro-5,8-dimethoxy-2-naphthalenecarboxylic Acid Methyl Ester-13C

Database IDs

• PubChem SID: 162254394
• PubChem CID: 71313302

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

Physical Property

• Solubility: Chloroform; Toluene
• Apperance: Green Oil

DETAILS

Toronto Research Chemicals - A629937

Used in the preparation of Amrubicin (A635200), an anthracycline antibiotic.