1-phenyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 66675
• Molecular Formular: C15H15N
• Molecular Mass: 209.2863
• Monoisotopic Mass: 209.12044949
• SMILES: C1(NCCc2ccccc12)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1NCCc2c1cccc2
• InChI: InChI=1S/C15H15N/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15/h1-9,15-16H,10-11H2
• InChIKey: PRTRSEDVLBBFJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 1-phenyl-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 1-Phenyl-1,2,3,4-tetrahydroisoquinoline

Database IDs

• CAS Number: 22990-19-8
• MDL Number: MFCD02179241
• PubChem SID: 162032412
• PubChem CID: 100137

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.40933284
• LogD (pH = 7.4): 1.990015
• Log P: 3.3557234
• Molar Refractivity: 66.8984 cm^3
• Polarizability: 26.253942 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 3.153

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%