(1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol

• ChemBase ID: 129248
• Molecular Formular: C19H23NO4
• Molecular Mass: 329.39022
• Monoisotopic Mass: 329.16270822
• SMILES: CN1CCc2cc(c(cc2[C@@H]1Cc1cc(c(cc1)OC)O)O)OC
• Canonical SMILES: COc1ccc(cc1O)C[C@@H]1N(C)CCc2c1cc(O)c(c2)OC
• InChI: InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1
• InChIKey: BHLYRWXGMIUIHG-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
• IUPAC Traditional name: (+)-reticuline; (+,-)-reticuline
• Synonyms: Reticuline; Reticuline

Database IDs

• CAS Number: 485-19-8
• PubChem SID: 162223542
• PubChem CID: 439653
• CHEMBL: 401501
• Wikipedia Title: Reticuline

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7340227
• LogD (pH = 7.4): 2.4816308
• Log P: 3.1049592
• Molar Refractivity: 93.8363 cm^3
• Polarizability: 36.01199 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.764061

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0