3-N,7-N,7-N-trimethyl-3H-phenothiazine-3,7-diamine

• ChemBase ID: 105509
• Molecular Formular: C15H17N3S
• Molecular Mass: 271.38058
• Monoisotopic Mass: 271.11431856
• SMILES: CNC1C=CC2=Nc3ccc(cc3SC2=C1)N(C)C
• Canonical SMILES: CNC1C=CC2=Nc3c(SC2=C1)cc(cc3)N(C)C
• InChI: InChI=1S/C15H17N3S/c1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12/h4-10,16H,1-3H3
• InChIKey: OYFVUWROPDLEPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-N,7-N,7-N-trimethyl-3H-phenothiazine-3,7-diamine
• IUPAC Traditional name: 3-N,3-N,7-N-trimethyl-7H-phenothiazine-3,7-diamine
• Synonyms: C.I. 52010; AZURE B CERTIFIED

Database IDs

• CAS Number: 531-55-5
• EC Number: 208-511-2
• PubChem SID: 162092136
• PubChem CID: 407799

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0151522
• LogD (pH = 7.4): 1.4111133
• Log P: 2.7909422
• Molar Refractivity: 88.0144 cm^3
• Polarizability: 31.408512 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 270°C (dec.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: SO5550000

DETAILS

MP Biomedicals - 02190520

C.I. 52010
Useful as a stain for Negri Bodies

REFERENCES

• Stain Technol. , 4 : 121, (1929).