4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 117758
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: n1c(scc1CN1Cc2c(cc(c(c2)OC)OC)CC1)N
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1csc(n1)N
• InChI: InChI=1S/C15H19N3O2S/c1-19-13-5-10-3-4-18(7-11(10)6-14(13)20-2)8-12-9-21-15(16)17-12/h5-6,9H,3-4,7-8H2,1-2H3,(H2,16,17)
• InChIKey: XYFSYNMISJSMGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine
• Synonyms: 4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)methyl]-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD13651626
• PubChem SID: 162102764
• PubChem CID: 43319951

CALCULATED PROPERTIES

• Acid pKa: 16.673742
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1817578
• LogD (pH = 7.4): 1.932697
• Log P: 1.9592505
• Molar Refractivity: 84.3092 cm^3
• Polarizability: 31.958714 Å^3
• Polar Surface Area: 60.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.60674

Product Information

• Purity: 95+%