1,4-bis[(propan-2-yl)amino]-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 154135
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: CC(C)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)NC(C)C
• Canonical SMILES: CC(Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(C)C)C
• InChI: InChI=1S/C20H22N2O2/c1-11(2)21-15-9-10-16(22-12(3)4)18-17(15)19(23)13-7-5-6-8-14(13)20(18)24/h5-12,21-22H,1-4H3
• InChIKey: BLFZMXOCPASACY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis[(propan-2-yl)amino]-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,4-bis(isopropylamino)anthracene-9,10-dione
• Synonyms: 1,4-Bis(isopropylamino)anthraquinone; Disperse Blue 134; Solvent Blue 36; Unisol Blue AS; 1,4-Bis(isopropylamino)anthracene-9,10-dione; 1,4-bis(isopropylamino)anthraquinone

Database IDs

• CAS Number: 14233-37-5
• EC Number: 238-101-9
• MDL Number: MFCD00045353
• PubChem SID: 24885887; 162248274
• PubChem CID: 61719

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.6460514
• LogD (pH = 7.4): 4.7101464
• Log P: 4.711028
• Molar Refractivity: 99.8734 cm^3
• Polarizability: 36.638474 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Grade: for microscopy
• Empirical Formula (Hill Notation): C20H22N2O2