2,4,4-trimethyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol

• ChemBase ID: 799098
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1(cc2c(cc1O)C(CN(C2)C)(C)C)O
• Canonical SMILES: CN1Cc2cc(O)c(cc2C(C1)(C)C)O
• InChI: InChI=1S/C12H17NO2/c1-12(2)7-13(3)6-8-4-10(14)11(15)5-9(8)12/h4-5,14-15H,6-7H2,1-3H3
• InChIKey: IUNWFAJFAHSPJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,4-trimethyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
• IUPAC Traditional name: 2,4,4-trimethyl-1,3-dihydroisoquinoline-6,7-diol
• Synonyms: 2,4,4-trimethyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol

Database IDs

• CAS Number: 742005-52-3

CALCULATED PROPERTIES

• Acid pKa: 9.381721
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.02477797
• LogD (pH = 7.4): 1.6475301
• Log P: 1.9041592
• Molar Refractivity: 60.7418 cm^3
• Polarizability: 23.29815 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%