1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrochloride

• ChemBase ID: 194890
• Molecular Formular: C18H22ClNO5
• Molecular Mass: 367.82398
• Monoisotopic Mass: 367.11865049
• SMILES: c12C(c3cc(c(c(c3)OC)OC)OC)NCCc2cc(c(c1)O)O.Cl
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1NCCc2c1cc(O)c(c2)O.Cl
• InChI: InChI=1S/C18H21NO5.ClH/c1-22-15-7-11(8-16(23-2)18(15)24-3)17-12-9-14(21)13(20)6-10(12)4-5-19-17;/h6-9,17,19-21H,4-5H2,1-3H3;1H
• InChIKey: YJHUHRQOSXUZAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrochloride
• IUPAC Traditional name: 1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrochloride

Database IDs

• PubChem SID: 164250800
• PubChem CID: 16811583

CALCULATED PROPERTIES

• Acid pKa: 9.417759
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.03637506
• LogD (pH = 7.4): 1.6781502
• Log P: 2.0961115
• Molar Refractivity: 90.2498 cm^3
• Polarizability: 34.935028 Å^3
• Polar Surface Area: 80.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds