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

• ChemBase ID: 238132
• Molecular Formular: C16H17NO
• Molecular Mass: 239.31228
• Monoisotopic Mass: 239.13101417
• SMILES: N1C(Cc2c(C1)cc(cc2)OC)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)CNC(C2)c1ccccc1
• InChI: InChI=1S/C16H17NO/c1-18-15-8-7-13-10-16(17-11-14(13)9-15)12-5-3-2-4-6-12/h2-9,16-17H,10-11H2,1H3
• InChIKey: ZHQIEEGNMZZUJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-phenyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 7-methoxy-3-phenyl-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 7-methoxy-3-phenyl-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD18013604
• PubChem SID: 164294042
• PubChem CID: 62721485

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.32651854
• LogD (pH = 7.4): 1.964111
• Log P: 3.1980522
• Molar Refractivity: 73.3616 cm^3
• Polarizability: 28.720726 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 3.072

Product Information

• Purity: 95%