tert-butyl (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

• ChemBase ID: 178402
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: c1(c(cc2c(c1)C[C@H](NC2)C(=O)OC(C)(C)C)OC)OC
• Canonical SMILES: COc1cc2C[C@H](NCc2cc1OC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO4/c1-16(2,3)21-15(18)12-6-10-7-13(19-4)14(20-5)8-11(10)9-17-12/h7-8,12,17H,6,9H2,1-5H3/t12-/m0/s1
• InChIKey: JSPJLGNGNOQHCF-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• Synonyms: (S)-6,7-Dimethoxy-1,2,3,4-tetrahydro-3-isoquinoline Carboxylic Tert Butyl Ester; (S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic Acid 1,1-Dimethylethyl Ester

Database IDs

• CAS Number: 103733-31-9
• PubChem SID: 164234312
• PubChem CID: 29920742

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9318249
• LogD (pH = 7.4): 2.1424625
• Log P: 2.1459339
• Molar Refractivity: 79.9466 cm^3
• Polarizability: 31.659279 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate; Methanol
• Apperance: Yellow Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - T294770

Used in the preparation of Moexipril (M485350) and it’s impurities.