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

• ChemBase ID: 305120
• Molecular Formular: C17H19NO3
• Molecular Mass: 285.33766
• Monoisotopic Mass: 285.13649347
• SMILES: c1(c(cc2c(c1)CCN[C@H]2Cc1ccc(cc1)O)O)OC
• Canonical SMILES: COc1cc2CCN[C@H](c2cc1O)Cc1ccc(cc1)O
• InChI: InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1
• InChIKey: LVVKXRQZSRUVPY-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
• IUPAC Traditional name: (+-)-coclaurine
• Synonyms: Coclaurine

Database IDs

• CAS Number: 486-39-5

CALCULATED PROPERTIES

• Acid pKa: 9.916751
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.16882925
• LogD (pH = 7.4): 1.2839407
• Log P: 2.510996
• Molar Refractivity: 82.0784 cm^3
• Polarizability: 31.650694 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5