7-amino-3-(diethylamino)-2-methyl-5$l^{4},10-phenoxazin-5-ylium chloride

• ChemBase ID: 109501
• Molecular Formular: C17H20ClN3O
• Molecular Mass: 317.8132
• Monoisotopic Mass: 317.12948996
• SMILES: [Cl-].CCN(CC)c1cc2[o+]c3c(ccc(N)c3)nc2cc1C
• Canonical SMILES: CCN(c1cc2[o+]c3cc(N)ccc3nc2cc1C)CC.[Cl-]
• InChI: InChI=1S/C17H20N3O.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;/h6-10H,4-5,18H2,1-3H3;1H/q+1;/p-1
• InChIKey: ZFXFGZCHDHIYSQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-3-(diethylamino)-2-methyl-5$l^{4},10-phenoxazin-5-ylium chloride
• IUPAC Traditional name: 7-amino-3-(diethylamino)-2-methyl-5$l^{4},10-phenoxazin-5-ylium chloride
• Synonyms: BRILLIANT CRESYL BLUE

Database IDs

• CAS Number: 4712-70-3
• EC Number: 225-203-3
• PubChem SID: 162095702
• PubChem CID: 122299

CALCULATED PROPERTIES

• Acid pKa: 19.735037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.075408
• LogD (pH = 7.4): 4.075475
• Log P: 4.075476
• Molar Refractivity: 87.3805 cm^3
• Polarizability: 34.46837 Å^3
• Polar Surface Area: 55.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211324

MP Biomedicals Rare Chemical collection