N-[(2R)-2-[(2-13C)acetyl]-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide

• ChemBase ID: 159474
• Molecular Formular: C16H21NO4
• Molecular Mass: 292.33489484
• Monoisotopic Mass: 292.150413
• SMILES: c1cc(c2c(c1OC)C[C@](CC2)(C(=O)[13CH3])NC(=O)C)OC
• Canonical SMILES: COc1ccc(c2c1C[C@@](CC2)(NC(=O)C)C(=O)[13CH3])OC
• InChI: InChI=1S/C16H21NO4/c1-10(18)16(17-11(2)19)8-7-12-13(9-16)15(21-4)6-5-14(12)20-3/h5-6H,7-9H2,1-4H3,(H,17,19)/t16-/m1/s1/i1+1
• InChIKey: NHKFQPDGTLYCSG-OPLOEEBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-2-[(2-^1^3C)acetyl]-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide
• IUPAC Traditional name: N-[(2R)-2-[(2-^1^3C)acetyl]-5,8-dimethoxy-3,4-dihydro-1H-naphthalen-2-yl]acetamide
• Synonyms: N-[(2R)-2-Acetyl-1,2,3,4-tetrahydro-5,8-dimethoxy-2-naphthalenyl]-acetamide-13C; (R)-N-(2-acetyl-1,2,3,4-tetrahydro-5,8-dimethoxy-2-naphthalenyl)-acetamide-13C

Database IDs

• PubChem SID: 162253609
• PubChem CID: 71312999

CALCULATED PROPERTIES

• Acid pKa: 12.452875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4711593
• LogD (pH = 7.4): 1.4711564
• Log P: 1.4711597
• Molar Refractivity: 78.9129 cm^3
• Polarizability: 30.66086 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - A188497

Intermediate in the preparation of labelled Amrubicin (A635202).