1,8-diamino-4,5-dihydroxy-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 158567
• Molecular Formular: C14H10N2O4
• Molecular Mass: 270.2402
• Monoisotopic Mass: 270.06405681
• SMILES: c1cc(c2c(c1N)C(=O)c1c(ccc(c1C2=O)O)N)O
• Canonical SMILES: Oc1ccc(c2c1C(=O)c1c(O)ccc(c1C2=O)N)N
• InChI: InChI=1S/C14H10N2O4/c15-5-1-3-7(17)11-9(5)13(19)10-6(16)2-4-8(18)12(10)14(11)20/h1-4,17-18H,15-16H2
• InChIKey: SJHHHHHQWQOCDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-diamino-4,5-dihydroxy-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,8-diamino-4,5-dihydroxyanthracene-9,10-dione
• Synonyms: 1,8-Diamino-4,5-dihydroxyanthraquinone

Database IDs

• CAS Number: 128-94-9
• EC Number: 204-921-0
• MDL Number: MFCD00053072
• PubChem SID: 162252703
• PubChem CID: 31419

CALCULATED PROPERTIES

• Acid pKa: 10.008685
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.2523313
• LogD (pH = 7.4): 3.2526438
• Log P: 3.2537236
• Molar Refractivity: 74.5136 cm^3
• Polarizability: 26.83318 Å^3
• Polar Surface Area: 126.64 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• RTECS: CB6482000
• 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%
• Grade: technical grade
• Empirical Formula (Hill Notation): C14H10N2O4

DETAILS

Sigma Aldrich - D15006

Packaging
1 g in glass bottle