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

• ChemBase ID: 50306
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c12c(ccc(c1)OC)CNCC2
• Canonical SMILES: COc1ccc2c(c1)CCNC2
• InChI: InChI=1S/C10H13NO/c1-12-10-3-2-9-7-11-5-4-8(9)6-10/h2-3,6,11H,4-5,7H2,1H3
• InChIKey: YYTAYINRPUJPNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6-methoxy-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 6-Methoxy-1,2,3,4-tetrahydroisoquinoline; 6-methoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• CAS Number: 57196-62-0; 42923-77-3
• MDL Number: MFCD01717328; MFCD01717129
• PubChem SID: 162055069
• PubChem CID: 39356

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7129112
• LogD (pH = 7.4): -0.43328735
• Log P: 1.4138119
• Molar Refractivity: 49.0788 cm^3
• Polarizability: 19.094114 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.586

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%
• Salt Data: HCl