1-(methylamino)-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 109756
• Molecular Formular: C15H11NO2
• Molecular Mass: 237.25334
• Monoisotopic Mass: 237.0789786
• SMILES: CNc1cccc2c1C(=O)c1ccccc1C2=O
• Canonical SMILES: CNc1cccc2c1C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C15H11NO2/c1-16-12-8-4-7-11-13(12)15(18)10-6-3-2-5-9(10)14(11)17/h2-8,16H,1H3
• InChIKey: SVTDYSXXLJYUTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methylamino)-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1-(methylamino)anthracene-9,10-dione
• Synonyms: 1-(N-METHYLAMINO)ANTHRAQUINONE; 1-(Methylamino)anthraquinone

Database IDs

• CAS Number: 82-38-2
• EC Number: 201-417-2
• MDL Number: MFCD00001197
• PubChem SID: 24896772; 162095360
• PubChem CID: 6706

CALCULATED PROPERTIES

• Acid pKa: 19.7918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0412707
• LogD (pH = 7.4): 3.0414815
• Log P: 3.041484
• Molar Refractivity: 71.3448 cm^3
• Polarizability: 26.286713 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-172 °C(lit.)

Safety Information

• RTECS: CB0536600
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 98%
• Empirical Formula (Hill Notation): C15H11NO2

DETAILS

MP Biomedicals - 05212458

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M28200

Packaging
5, 100, 500 g in glass bottle