2-amino-1-chloro-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 229575
• Molecular Formular: C14H8ClNO2
• Molecular Mass: 257.67182
• Monoisotopic Mass: 257.02435618
• SMILES: c12C(=O)c3c(C(=O)c1ccc(c2Cl)N)cccc3
• Canonical SMILES: O=C1c2ccccc2C(=O)c2c1ccc(c2Cl)N
• InChI: InChI=1S/C14H8ClNO2/c15-12-10(16)6-5-9-11(12)14(18)8-4-2-1-3-7(8)13(9)17/h1-6H,16H2
• InChIKey: PLGPRGMWHYWEFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-chloro-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 2-amino-1-chloroanthracene-9,10-dione
• Synonyms: 2-Amino-1-chloro-anthraquinone

Database IDs

• CAS Number: 82-27-9
• MDL Number: MFCD00126951
• PubChem SID: 164285485
• PubChem CID: 66504

CALCULATED PROPERTIES

• Acid pKa: 18.638256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6938126
• LogD (pH = 7.4): 2.6938245
• Log P: 2.6938248
• Molar Refractivity: 70.6562 cm^3
• Polarizability: 26.333776 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.62

Product Information

• Purity: 95%