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

• ChemBase ID: 117757
• Molecular Formular: C14H17N3OS
• Molecular Mass: 275.36928
• Monoisotopic Mass: 275.10923318
• SMILES: n1c(scc1CN1Cc2c(cc(cc2)OC)CC1)N
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)Cc1csc(n1)N
• InChI: InChI=1S/C14H17N3OS/c1-18-13-3-2-11-7-17(5-4-10(11)6-13)8-12-9-19-14(15)16-12/h2-3,6,9H,4-5,7-8H2,1H3,(H2,15,16)
• InChIKey: AEWFDVYQOGQINS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653292
• PubChem SID: 162102526
• PubChem CID: 49657895

CALCULATED PROPERTIES

• Acid pKa: 16.673742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0588654
• LogD (pH = 7.4): 2.063078
• Log P: 2.1169217
• Molar Refractivity: 77.846 cm^3
• Polarizability: 29.427061 Å^3
• Polar Surface Area: 51.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.864

Product Information

• Purity: 95+%