(1R)-1-[(3,4-dihydroxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol trihydrate hydrobromide

• ChemBase ID: 204153
• Molecular Formular: C17H26BrNO7
• Molecular Mass: 436.29484
• Monoisotopic Mass: 435.08926418
• SMILES: c12[C@H](N(CCc1cc(c(c2)O)O)C)Cc1cc(c(cc1)O)O.Br.O.O.O
• Canonical SMILES: CN1CCc2c([C@H]1Cc1ccc(c(c1)O)O)cc(c(c2)O)O.O.O.O.Br
• InChI: InChI=1S/C17H19NO4.BrH.3H2O/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10;;;;/h2-3,7-9,13,19-22H,4-6H2,1H3;1H;3*1H2/t13-;;;;/m1..../s1
• InChIKey: UTEIESILXVPINT-SVZPRBGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[(3,4-dihydroxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol trihydrate hydrobromide
• IUPAC Traditional name: (1R)-1-[(3,4-dihydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol trihydrate hydrobromide

Database IDs

• PubChem SID: 164260063
• PubChem CID: 52993959

CALCULATED PROPERTIES

• Acid pKa: 9.153502
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.42533672
• LogD (pH = 7.4): 2.1680427
• Log P: 2.5131006
• Molar Refractivity: 84.8717 cm^3
• Polarizability: 32.189816 Å^3
• Polar Surface Area: 84.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HBr, 3 H2O
• Description: 2 Diastereomers
• Classification: Rare Derivatives of Natural Compounds