4-(1H-pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 276674
• Molecular Formular: C12H14ClN3
• Molecular Mass: 235.71266
• Monoisotopic Mass: 235.08762514
• SMILES: n1(C2c3c(CNC2)cccc3)nccc1.Cl
• Canonical SMILES: c1ccc2c(c1)C(CNC2)n1cccn1.Cl
• InChI: InChI=1S/C12H13N3.ClH/c1-2-5-11-10(4-1)8-13-9-12(11)15-7-3-6-14-15;/h1-7,12-13H,8-9H2;1H
• InChIKey: BNYZUMKHXIRSNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 4-(pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 4-(1H-pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• MDL Number: MFCD19382268
• PubChem SID: 164332584
• PubChem CID: 54594299

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2585417
• LogD (pH = 7.4): 0.4023264
• Log P: 1.5721699
• Molar Refractivity: 70.5232 cm^3
• Polarizability: 22.975197 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 1.38

Product Information

• Purity: 95%