4-(2-{5-[2-(2,4-diamino-5-methylphenyl)diazen-1-yl]-2-methylphenyl}diazen-1-yl)-6-methylbenzene-1,3-diamine dihydrochloride

• ChemBase ID: 104147
• Molecular Formular: C21H26Cl2N8
• Molecular Mass: 461.39074
• Monoisotopic Mass: 460.16574823
• SMILES: Cl.Cl.Cc1ccc(cc1/N=N/c1c(N)cc(N)c(C)c1)/N=N/c1cc(C)c(N)cc1N
• Canonical SMILES: Cc1ccc(cc1/N=N/c1cc(C)c(cc1N)N)/N=N/c1cc(C)c(cc1N)N.Cl.Cl
• InChI: InChI=1S/C21H24N8.2ClH/c1-11-4-5-14(26-28-20-6-12(2)15(22)9-17(20)24)8-19(11)27-29-21-7-13(3)16(23)10-18(21)25;;/h4-10H,22-25H2,1-3H3;2*1H
• InChIKey: WLKAMFOFXYCYDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{5-[2-(2,4-diamino-5-methylphenyl)diazen-1-yl]-2-methylphenyl}diazen-1-yl)-6-methylbenzene-1,3-diamine dihydrochloride
• IUPAC Traditional name: bismarck brown Y dihydrochloride
• Synonyms: Vesuvine; Bismarck Brown R; C.I. 21010; Basic Brown 4; BISMARCK BROWN R

Database IDs

• CAS Number: 5421-66-9
• EC Number: 226-541-4
• MDL Number: MFCD00036386
• Beilstein Number: 1829673
• PubChem SID: 24848997; 162092435
• PubChem CID: 79459
• Color Index Number: 21010

CALCULATED PROPERTIES

• Acid pKa: 18.830154
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 5.0049033
• LogD (pH = 7.4): 5.0095344
• Log P: 5.0095935
• Molar Refractivity: 128.6212 cm^3
• Polarizability: 42.651714 Å^3
• Polar Surface Area: 153.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 222 °C (dec.)(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: Dye Content ~60%
• Grade: for microscopy (Bact., Hist.)
• Empirical Formula (Hill Notation): C21H24N8 · 2HCl

DETAILS

MP Biomedicals - 02154858

(C.I. 21010; Basic Brown 4) Dye content: ~ 60%

Sigma Aldrich - 15000

Packaging
25, 100 g in poly bottle