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

• ChemBase ID: 63843
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c12c(ccc(c1)OC)CCNC2
• Canonical SMILES: COc1ccc2c(c1)CNCC2
• InChI: InChI=1S/C10H13NO/c1-12-10-3-2-8-4-5-11-7-9(8)6-10/h2-3,6,11H,4-5,7H2,1H3
• InChIKey: BPSLFSXCUJYFIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 43207-78-9
• MDL Number: MFCD01444683
• PubChem SID: 162029582
• PubChem CID: 417288

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6926346
• LogD (pH = 7.4): -0.35644966
• Log P: 1.4138119
• Molar Refractivity: 49.0788 cm^3
• Polarizability: 19.093487 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%