2-chloro-3-[(2-methoxyethyl)amino]-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 69260
• Molecular Formular: C13H12ClNO3
• Molecular Mass: 265.69228
• Monoisotopic Mass: 265.05057093
• SMILES: C1(=O)C(=C(C(=O)c2ccccc12)NCCOC)Cl
• Canonical SMILES: COCCNC1=C(Cl)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C13H12ClNO3/c1-18-7-6-15-11-10(14)12(16)8-4-2-3-5-9(8)13(11)17/h2-5,15H,6-7H2,1H3
• InChIKey: IAPJSKHYZZLKBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-[(2-methoxyethyl)amino]-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2-chloro-3-[(2-methoxyethyl)amino]naphthalene-1,4-dione
• Synonyms: 2-Chloro-3-(2-methoxyethylamino)-naphthalene-1,4-dione; 2-Chloro-3-((2-Methoxyethyl)aMino)naphthalene-1,4-dione; 2-Chloro-3-(2-methoxyethylamino)naphthalene-1,4-dione

Database IDs

• CAS Number: 22272-22-6
• MDL Number: MFCD02998090
• PubChem SID: 162034987
• PubChem CID: 260178

CALCULATED PROPERTIES

• Acid pKa: 18.71912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1130365
• LogD (pH = 7.4): 1.1130365
• Log P: 1.1130365
• Molar Refractivity: 70.4175 cm^3
• Polarizability: 26.06891 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%