4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-thiazol-2-amine

• ChemBase ID: 117329
• Molecular Formular: C13H15N3S
• Molecular Mass: 245.3433
• Monoisotopic Mass: 245.0986685
• SMILES: n1c(scc1CN1Cc2c(CC1)cccc2)N
• Canonical SMILES: Nc1scc(n1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C13H15N3S/c14-13-15-12(9-17-13)8-16-6-5-10-3-1-2-4-11(10)7-16/h1-4,9H,5-8H2,(H2,14,15)
• InChIKey: QCSNOZLPWDFADU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-2-amine
• Synonyms: 4-(3,4-Dihydroisoquinolin-2(1H)-ylmethyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD11007754
• PubChem SID: 162102056
• PubChem CID: 27567828

CALCULATED PROPERTIES

• Acid pKa: 16.673742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86657
• LogD (pH = 7.4): 2.1564813
• Log P: 2.2745929
• Molar Refractivity: 71.3828 cm^3
• Polarizability: 26.905079 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.871

Product Information

• Purity: 95+%