3-chloro-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase ID: 60561
• Molecular Formular: C12H14ClNO
• Molecular Mass: 223.69866
• Monoisotopic Mass: 223.07639175
• SMILES: N1(C(=O)CCCl)c2c(CCC1)cccc2
• Canonical SMILES: ClCCC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C12H14ClNO/c13-8-7-12(15)14-9-3-5-10-4-1-2-6-11(10)14/h1-2,4,6H,3,5,7-9H2
• InChIKey: STUVQWRFSPZHGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC Traditional name: 3-chloro-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
• Synonyms: 1-(3-Chloropropanoyl)-1,2,3,4-tetrahydroquinoline

Database IDs

• CAS Number: 91494-44-9
• MDL Number: MFCD02054853
• PubChem SID: 162026302
• PubChem CID: 5220968

CALCULATED PROPERTIES

• Acid pKa: 19.006388
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.333836
• LogD (pH = 7.4): 2.333836
• Log P: 2.333836
• Molar Refractivity: 61.4001 cm^3
• Polarizability: 23.660109 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false