6-amino-5-chloro-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 247922
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: c12c(cc(c(c1)N)Cl)CCC2=O
• Canonical SMILES: O=C1CCc2c1cc(N)c(c2)Cl
• InChI: InChI=1S/C9H8ClNO/c10-7-3-5-1-2-9(12)6(5)4-8(7)11/h3-4H,1-2,11H2
• InChIKey: PHFHXNRLFZLFOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-chloro-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 6-amino-5-chloro-2,3-dihydroinden-1-one
• Synonyms: 6-amino-5-chloro-2,3-dihydro-1H-inden-1-one

Database IDs

• MDL Number: MFCD18208151
• PubChem SID: 164303832
• PubChem CID: 22119013

CALCULATED PROPERTIES

• Acid pKa: 16.481627
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6115904
• LogD (pH = 7.4): 1.6116737
• Log P: 1.6116747
• Molar Refractivity: 49.2309 cm^3
• Polarizability: 18.200712 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.833

Product Information

• Purity: 95%