2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetonitrile

• ChemBase ID: 58922
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: c1(c(cc2c(c1)CCNC2CC#N)OC)OC
• Canonical SMILES: N#CCC1NCCc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C13H16N2O2/c1-16-12-7-9-4-6-15-11(3-5-14)10(9)8-13(12)17-2/h7-8,11,15H,3-4,6H2,1-2H3
• InChIKey: UVGYAOQHGGLHHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetonitrile
• IUPAC Traditional name: 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetonitrile
• Synonyms: (6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinolin-1-yl)acetonitrile; (6,7-DIMETHOXY-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-1-YL)-ACETONITRILE

Database IDs

• CAS Number: 52244-06-1
• MDL Number: MFCD00800509
• PubChem SID: 162063685
• PubChem CID: 2725076

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23994868
• LogD (pH = 7.4): 0.9888964
• Log P: 1.0888526
• Molar Refractivity: 64.9755 cm^3
• Polarizability: 25.129421 Å^3
• Polar Surface Area: 54.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%