7-amino-N,N-diethyl-2-methyl-3H-phenoxazin-3-iminium chloride

• ChemBase ID: 110421
• Molecular Formular: C17H20ClN3O
• Molecular Mass: 317.8132
• Monoisotopic Mass: 317.12948996
• SMILES: [Cl-].CC[N+](=c1cc2oc3c(ccc(N)c3)nc2cc1C)CC
• Canonical SMILES: CC[N+](=c1cc2oc3cc(N)ccc3nc2cc1C)CC.[Cl-]
• InChI: InChI=1S/C17H19N3O.ClH/c1-4-20(5-2)15-10-17-14(8-11(15)3)19-13-7-6-12(18)9-16(13)21-17;/h6-10,18H,4-5H2,1-3H3;1H
• InChIKey: XMAQRXBYSXSCFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-N,N-diethyl-2-methyl-3H-phenoxazin-3-iminium chloride
• IUPAC Traditional name: 7-amino-N,N-diethyl-2-methylphenoxazin-3-iminium chloride
• Synonyms: CRESYL BLUE

Database IDs

• CAS Number: 4712-70-3
• EC Number: 225-203-3
• PubChem SID: 162095874
• PubChem CID: 122299

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9240926
• LogD (pH = 7.4): -0.92215824
• Log P: -0.9221335
• Molar Refractivity: 101.5638 cm^3
• Polarizability: 32.18627 Å^3
• Polar Surface Area: 50.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214937

MP Biomedicals Rare Chemical collection