1,5-diamino-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 148319
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: c1cc2c(c(c1)N)C(=O)c1cccc(c1C2=O)N
• Canonical SMILES: Nc1cccc2c1C(=O)c1cccc(c1C2=O)N
• InChI: InChI=1S/C14H10N2O2/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6H,15-16H2
• InChIKey: VWBVCOPVKXNMMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diamino-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,5-diaminoanthracene-9,10-dione
• Synonyms: 1,5-Diaminoanthraquinone; 1,5-Diaminoanthracene-9,10-dione; Smoke Red F; 1,5-diamino-9,10-dihydroanthracene-9,10-dione; 1,5-二氨基蒽醌

Database IDs

• CAS Number: 129-44-2
• EC Number: 204-947-2
• MDL Number: MFCD00001226
• PubChem SID: 162242495; 24862850
• PubChem CID: 8513

CALCULATED PROPERTIES

• Acid pKa: 19.5929
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5607443
• LogD (pH = 7.4): 2.5608528
• Log P: 2.5608542
• Molar Refractivity: 70.5518 cm^3
• Polarizability: 25.583351 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); 299 - 301°C; ca 320°C dec.
• Hydrophobicity(logP): 0.784

Safety Information

• RTECS: CB6400000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: 是
• 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: 85%; 95%; 97%
• Grade: technical grade
• Empirical Formula (Hill Notation): C14H10N2O2

DETAILS

Sigma Aldrich - 367842

Packaging
25 g in glass bottle