2-hydroxy-3-(3-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 75247
• Molecular Formular: C20H10O6
• Molecular Mass: 346.2898
• Monoisotopic Mass: 346.04773804
• SMILES: O=C1C(=C(O)C(=O)c2c1cccc2)C1=C(C(=O)c2c(cccc2)C1=O)O
• Canonical SMILES: OC1=C(C2=C(O)C(=O)c3c(C2=O)cccc3)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C20H10O6/c21-15-9-5-1-3-7-11(9)17(23)19(25)13(15)14-16(22)10-6-2-4-8-12(10)18(24)20(14)26/h1-8,25-26H
• InChIKey: ISTBADQWZSTTOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-(3-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2-hydroxy-3-(3-hydroxy-1,4-dioxonaphthalen-2-yl)naphthalene-1,4-dione
• Synonyms: Lawsone dimer; 2,2′-Bi(3-hydroxy-1,4-naphthoquinone); 2,2'-Bis(3-hydroxy-1,4-naphthoquinone); 2,2-Bi(3-hydroxy-1,4-naphthoquinone); Bi-lawsone; 指甲花醌二聚体; 双-散沫花素

Database IDs

• CAS Number: 33440-64-1
• MDL Number: MFCD00191788
• PubChem SID: 24865289; 162040165
• PubChem CID: 736158

CALCULATED PROPERTIES

• Acid pKa: 4.492599
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3381863
• LogD (pH = 7.4): -1.7081172
• Log P: 1.3895583
• Molar Refractivity: 94.0112 cm^3
• Polarizability: 34.20189 Å^3
• Polar Surface Area: 108.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249-251°C dec.; 250 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C20H10O6