(3Z)-3-(1-aminoethylidene)-1-chloropentane-2,4-dione

• ChemBase ID: 250510
• Molecular Formular: C7H10ClNO2
• Molecular Mass: 175.6128
• Monoisotopic Mass: 175.04000625
• SMILES: C(=C(\N)/C)(\C(=O)CCl)/C(=O)C
• Canonical SMILES: ClCC(=O)/C(=C(\N)/C)/C(=O)C
• InChI: InChI=1S/C7H10ClNO2/c1-4(9)7(5(2)10)6(11)3-8/h3,9H2,1-2H3/b7-4-
• InChIKey: JGIMJZZRCJXDRV-DAXSKMNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-(1-aminoethylidene)-1-chloropentane-2,4-dione
• IUPAC Traditional name: (3Z)-3-(1-aminoethylidene)-1-chloropentane-2,4-dione
• Synonyms: (3Z)-3-(1-aminoethylidene)-1-chloropentane-2,4-dione

Database IDs

• CAS Number: 54484-57-0
• MDL Number: MFCD07366425
• PubChem SID: 164306420
• PubChem CID: 16226774

CALCULATED PROPERTIES

• Acid pKa: 15.520712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15449737
• LogD (pH = 7.4): 0.16144197
• Log P: 0.16153122
• Molar Refractivity: 44.6754 cm^3
• Polarizability: 16.563076 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): -0.71

Product Information

• Purity: 95%