1-(2-{3-methyl-4-[2-(3-methylphenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalen-2-ol

• ChemBase ID: 153649
• Molecular Formular: C24H20N4O
• Molecular Mass: 380.4418
• Monoisotopic Mass: 380.16371128
• SMILES: Cc1cccc(c1)/N=N/c1ccc(cc1C)/N=N/c1c2ccccc2ccc1O
• Canonical SMILES: Cc1cccc(c1)/N=N/c1ccc(cc1C)/N=N/c1c(O)ccc2c1cccc2
• InChI: InChI=1S/C24H20N4O/c1-16-6-5-8-19(14-16)25-27-22-12-11-20(15-17(22)2)26-28-24-21-9-4-3-7-18(21)10-13-23(24)29/h3-15,29H,1-2H3
• InChIKey: NHXXLZBKTKNTEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{3-methyl-4-[2-(3-methylphenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalen-2-ol
• IUPAC Traditional name: 1-(2-{3-methyl-4-[2-(3-methylphenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalen-2-ol
• Synonyms: Sudan Red B

Database IDs

• CAS Number: 3176-79-2
• EC Number: 221-647-7
• MDL Number: MFCD00021456
• PubChem SID: 24888497; 162247788
• PubChem CID: 5484386
• Color Index Number: 26110

CALCULATED PROPERTIES

• Acid pKa: 11.335492
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 8.497784
• LogD (pH = 7.4): 8.497737
• Log P: 8.497787
• Molar Refractivity: 123.2095 cm^3
• Polarizability: 44.49378 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 173-175 °C(lit.)

Safety Information

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

Product Information

• Grade: for microscopy (Bot., Hist.)
• Empirical Formula (Hill Notation): C24H20N4O