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

• ChemBase ID: 21383
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: C1NCCc2cc(ccc12)OC.Cl
• Canonical SMILES: COc1ccc2c(c1)CCNC2.Cl
• InChI: InChI=1S/C10H13NO.ClH/c1-12-10-3-2-9-7-11-5-4-8(9)6-10;/h2-3,6,11H,4-5,7H2,1H3;1H
• InChIKey: QIUIKPQXMJJOQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57196-62-0
• MDL Number: MFCD01717328
• PubChem SID: 160984690
• PubChem CID: 2920335

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

• Melting Point: 230-232.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%