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

• ChemBase ID: 232177
• Molecular Formular: C12H14ClNO
• Molecular Mass: 223.69866
• Monoisotopic Mass: 223.07639175
• SMILES: N1(C(=O)C(Cl)C)c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)C(Cl)C
• InChI: InChI=1S/C12H14ClNO/c1-9(13)12(15)14-8-4-6-10-5-2-3-7-11(10)14/h2-3,5,7,9H,4,6,8H2,1H3
• InChIKey: HGZBRNUARKFHGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91494-43-8
• MDL Number: MFCD04621496
• PubChem SID: 164288087
• PubChem CID: 3271608

CALCULATED PROPERTIES

• Acid pKa: 17.767096
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6655874
• LogD (pH = 7.4): 2.6655874
• Log P: 2.6655874
• Molar Refractivity: 61.1946 cm^3
• Polarizability: 23.663565 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 150°C
• Hydrophobicity(logP): 2.913

Product Information

• Purity: 95%