1-(6-iodo-1,2,3,4-tetrahydroquinolin-1-yl)-2,2-dimethylpropan-1-one

• ChemBase ID: 51641
• Molecular Formular: C14H18INO
• Molecular Mass: 343.20329
• Monoisotopic Mass: 343.0433122
• SMILES: c1(ccc2c(c1)CCCN2C(=O)C(C)(C)C)I
• Canonical SMILES: Ic1ccc2c(c1)CCCN2C(=O)C(C)(C)C
• InChI: InChI=1S/C14H18INO/c1-14(2,3)13(17)16-8-4-5-10-9-11(15)6-7-12(10)16/h6-7,9H,4-5,8H2,1-3H3
• InChIKey: BVROOMXXHRQAEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-iodo-1,2,3,4-tetrahydroquinolin-1-yl)-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-(6-iodo-3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethylpropan-1-one
• Synonyms: 1-(6-Iodo-3,4-dihydro-2H-[1,8]naphthyridin-1-yl)-2,2-dimethyl-propan-1-one

Database IDs

• CAS Number: 824429-55-2
• MDL Number: MFCD06659022
• PubChem SID: 162056404
• PubChem CID: 49761594

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2879605
• LogD (pH = 7.4): 4.2879605
• Log P: 4.2879605
• Molar Refractivity: 79.0124 cm^3
• Polarizability: 30.572023 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false