2-chloro-1,4-dihydroxy-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 112221
• Molecular Formular: C14H7ClO4
• Molecular Mass: 274.65598
• Monoisotopic Mass: 274.00328638
• SMILES: Oc1cc(Cl)c(O)c2c1C(=O)c1ccccc1C2=O
• Canonical SMILES: Oc1c(Cl)cc(c2c1C(=O)c1ccccc1C2=O)O
• InChI: InChI=1S/C14H7ClO4/c15-8-5-9(16)10-11(14(8)19)13(18)7-4-2-1-3-6(7)12(10)17/h1-5,16,19H
• InChIKey: UJCPMVFRZRPROL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,4-dihydroxy-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 2-chloro-1,4-dihydroxyanthracene-9,10-dione
• Synonyms: 2-CHLOROQUINIZARIN

Database IDs

• CAS Number: 81-53-8
• PubChem SID: 162097236
• PubChem CID: 66482

CALCULATED PROPERTIES

• Acid pKa: 8.488271
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.215178
• LogD (pH = 7.4): 4.1818166
• Log P: 4.21562
• Molar Refractivity: 69.9176 cm^3
• Polarizability: 26.458748 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222968

MP Biomedicals Rare Chemical collection