1-(chloromethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline

• ChemBase ID: 116653
• Molecular Formular: C12H14ClNO2
• Molecular Mass: 239.69806
• Monoisotopic Mass: 239.07130637
• SMILES: c12cc(c(cc1CCN=C2CCl)OC)OC
• Canonical SMILES: ClCC1=NCCc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C12H14ClNO2/c1-15-11-5-8-3-4-14-10(7-13)9(8)6-12(11)16-2/h5-6H,3-4,7H2,1-2H3
• InChIKey: GSJCDIYPXGPPGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
• IUPAC Traditional name: 1-(chloromethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
• Synonyms: 1-(chloromethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline hydrochloride

Database IDs

• MDL Number: MFCD16661018
• PubChem SID: 162101725
• PubChem CID: 414797

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7513484
• LogD (pH = 7.4): 2.0242493
• Log P: 2.0291207
• Molar Refractivity: 64.4038 cm^3
• Polarizability: 24.476324 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.87974

Product Information

• Purity: 95+%
• Salt Data: HCl