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

• ChemBase ID: 263602
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: c12c(ccc(c1)OC)CCNC2.Cl
• Canonical SMILES: COc1ccc2c(c1)CNCC2.Cl
• InChI: InChI=1S/C10H13NO.ClH/c1-12-10-3-2-8-4-5-11-7-9(8)6-10;/h2-3,6,11H,4-5,7H2,1H3;1H
• InChIKey: RKDJBXYFUGOJRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1745-05-7
• MDL Number: MFCD01444681
• PubChem SID: 164319512
• PubChem CID: 2752197

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

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 1.514

Product Information

• Purity: 95%; 95+%; 97%