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

• ChemBase ID: 60560
• Molecular Formular: C12H14ClNO
• Molecular Mass: 223.69866
• Monoisotopic Mass: 223.07639175
• SMILES: N1(C(=O)CCCl)Cc2c(CC1)cccc2
• Canonical SMILES: ClCCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C12H14ClNO/c13-7-5-12(15)14-8-6-10-3-1-2-4-11(10)9-14/h1-4H,5-9H2
• InChIKey: GTULEGORBUAEBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC Traditional name: 3-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• Synonyms: 2-(3-Chloropropanoyl)-1,2,3,4-tetrahydroisoquinoline

Database IDs

• CAS Number: 10579-67-6
• MDL Number: MFCD02973833
• PubChem SID: 162026301
• PubChem CID: 246427

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9557819
• LogD (pH = 7.4): 1.9557819
• Log P: 1.9557819
• Molar Refractivity: 61.6341 cm^3
• Polarizability: 23.669281 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