7-amino-N-methyl-3H-phenothiazin-3-iminium chloride

• ChemBase ID: 108111
• Molecular Formular: C13H12ClN3S
• Molecular Mass: 277.77248
• Monoisotopic Mass: 277.04404608
• SMILES: [Cl-].C/[NH+]=c/1\ccc2nc3c(sc2c1)cc(N)cc3
• Canonical SMILES: C/[NH+]=c/1\ccc2c(c1)sc1c(n2)ccc(c1)N.[Cl-]
• InChI: InChI=1S/C13H11N3S.ClH/c1-15-9-3-5-11-13(7-9)17-12-6-8(14)2-4-10(12)16-11;/h2-7H,14H2,1H3;1H
• InChIKey: DDGMDTGNGDOUPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-N-methyl-3H-phenothiazin-3-iminium chloride
• IUPAC Traditional name: 7-amino-N-methylphenothiazin-3-iminium chloride
• Synonyms: AZUR C

Database IDs

• CAS Number: 531-57-7
• EC Number: 208-512-8
• PubChem SID: 162094389
• PubChem CID: 68277

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5847066
• LogD (pH = 7.4): 1.8516101
• Log P: 1.9597208
• Molar Refractivity: 89.2561 cm^3
• Polarizability: 27.202728 Å^3
• Polar Surface Area: 52.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: SP5680000

DETAILS

MP Biomedicals - 05206108

MP Biomedicals Rare Chemical collection