2-chloro-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase ID: 76639
• Molecular Formular: C11H12ClNO
• Molecular Mass: 209.67208
• Monoisotopic Mass: 209.06074169
• SMILES: N1(C(=O)CCl)Cc2c(cccc2)CC1
• Canonical SMILES: ClCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C11H12ClNO/c12-7-11(14)13-6-5-9-3-1-2-4-10(9)8-13/h1-4H,5-8H2
• InChIKey: XJOLYGFCZOFURL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• Synonyms: 2-Chloro-1-[3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one; 2-(Chloroacetyl)-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD00090260
• PubChem SID: 162041543
• PubChem CID: 4264695

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7187692
• LogD (pH = 7.4): 1.7187692
• Log P: 1.7187692
• Molar Refractivity: 56.9347 cm^3
• Polarizability: 21.834005 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant