1-(bromomethyl)-2-methanesulfonyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 116612
• Molecular Formular: C13H18BrNO4S
• Molecular Mass: 364.25532
• Monoisotopic Mass: 363.01399106
• SMILES: S(=O)(=O)(N1C(c2c(cc(c(c2)OC)OC)CC1)CBr)C
• Canonical SMILES: BrCC1c2cc(OC)c(cc2CCN1S(=O)(=O)C)OC
• InChI: InChI=1S/C13H18BrNO4S/c1-18-12-6-9-4-5-15(20(3,16)17)11(8-14)10(9)7-13(12)19-2/h6-7,11H,4-5,8H2,1-3H3
• InChIKey: OSKGABHEZPQNBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2-methanesulfonyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 1-(bromomethyl)-2-methanesulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• Synonyms: 1-(Bromomethyl)-6,7-dimethoxy-2-(methylsulfonyl)-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD16653062
• PubChem SID: 162101623
• PubChem CID: 15501110

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2708739
• LogD (pH = 7.4): 1.2708739
• Log P: 1.2708739
• Molar Refractivity: 80.7059 cm^3
• Polarizability: 31.986113 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.30874

Product Information

• Purity: 95+%