1-carboxy-7-(dimethylamino)-3,4-dihydroxy-5$l^{4},10-phenoxazin-5-ylium hydrogen sulfite

• ChemBase ID: 109382
• Molecular Formular: C15H14N2O8S
• Molecular Mass: 382.34526
• Monoisotopic Mass: 382.04708642
• SMILES: OS(=O)[O-].CN(C)c1ccc2nc3c(cc(O)c(O)c3[o+]c2c1)C(=O)O
• Canonical SMILES: Oc1cc(C(=O)O)c2c(c1O)[o+]c1c(n2)ccc(c1)N(C)C.[O-]S(=O)O
• InChI: InChI=1S/C15H12N2O5.H2O3S/c1-17(2)7-3-4-9-11(5-7)22-14-12(16-9)8(15(20)21)6-10(18)13(14)19;1-4(2)3/h3-6H,1-2H3,(H2-,16,18,19,20,21);(H2,1,2,3)
• InChIKey: SHMAEAQNEWXVSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carboxy-7-(dimethylamino)-3,4-dihydroxy-5$l^{4},10-phenoxazin-5-ylium hydrogen sulfite
• IUPAC Traditional name: 1-carboxy-7-(dimethylamino)-3,4-dihydroxy-5$l^{4},10-phenoxazin-5-ylium bisulfite
• Synonyms: GALLOCYANINE BISFULFITE

Database IDs

• CAS Number: 1562-85-2
• PubChem SID: 162095053
• PubChem CID: 25113420

CALCULATED PROPERTIES

• Acid pKa: 2.2334957
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.8057478
• LogD (pH = 7.4): -2.415974
• Log P: 2.3134766
• Molar Refractivity: 79.359695 cm^3
• Polarizability: 31.365423 Å^3
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210841

MP Biomedicals Rare Chemical collection