2,6-diamino-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 149409
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: c1cc2c(cc1N)C(=O)c1ccc(cc1C2=O)N
• Canonical SMILES: Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)N
• InChI: InChI=1S/C14H10N2O2/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6H,15-16H2
• InChIKey: WQOWBWVMZPPPGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 2,6-diaminoanthracene-9,10-dione
• Synonyms: 2,6-Diaminoanthraquinone; 2,6-Diaminoanthracene-9,10-dione; 2,6-二氨基蒽醌

Database IDs

• CAS Number: 131-14-6
• EC Number: 205-013-7
• MDL Number: MFCD00001234
• PubChem SID: 24893375; 162243574
• PubChem CID: 8557

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2605331
• LogD (pH = 7.4): 1.2608501
• Log P: 1.2608541
• Molar Refractivity: 70.5518 cm^3
• Polarizability: 25.58028 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >325 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C14H10N2O2

DETAILS

Sigma Aldrich - D12007

Packaging
5, 100 g in glass bottle