calcium 2-amino-5-[(4-amino-3-sulfonatophenyl)(4-imino-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzene-1-sulfonate

• ChemBase ID: 103684
• Molecular Formular: C20H17CaN3O9S3
• Molecular Mass: 579.63668
• Monoisotopic Mass: 578.97528312
• SMILES: [Ca+2].Cc1c(N)c(cc(c1)/C(=C/1\C=CC(=N)C(=C1)S(=O)(=O)O)/c1cc(c(N)cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Cc1cc(cc(c1N)S(=O)(=O)[O-])/C(=C/1\C=CC(=N)C(=C1)S(=O)(=O)O)/c1ccc(c(c1)S(=O)(=O)[O-])N.[Ca+2]
• InChI: InChI=1S/C20H19N3O9S3.Ca/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29;/h2-9,21H,22-23H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32);/q;+2/p-2
• InChIKey: SVIISRNRODSEHG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium 2-amino-5-[(4-amino-3-sulfonatophenyl)(4-imino-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzene-1-sulfonate
• IUPAC Traditional name: calcium 2-amino-5-[(4-amino-3-sulfonatophenyl)(4-imino-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzenesulfonate; calcium(2+) 2-amino-5-[(4-amino-3-sulfonatophenyl)(4-imino-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzenesulfonate
• Synonyms: Fuchsin S, SS, SS, ST, or SIII; Acid Fuchsin calcium salt; Acid Magenta; Acid Rubin; Fuchsin S; Fuchsin SS; Fuchsin ST; Fuchsin SIII; Rubin S; ACID FUCHSIN

Database IDs

• CAS Number: 136132-76-8; 123334-10-1
• MDL Number: MFCD00001654
• PubChem SID: 24888443; 162090951
• PubChem CID: 56846107

CALCULATED PROPERTIES

• Acid pKa: -4.217033
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): -5.5019026
• LogD (pH = 7.4): -6.113243
• Log P: -1.2098175
• Molar Refractivity: 150.6059 cm^3
• Polarizability: 50.02382 Å^3
• Polar Surface Area: 244.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 545 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: certified by the Biological Stain Commission; for microscopy (Bot., Hist.)
• Compostion: Dye content, ≥60%; Dye content, 70%
• Linear Formula: C20H17N3O9S3Ca

DETAILS

MP Biomedicals - 02152600

Calcium Salt
Useful as a connective tissue stain

Sigma Aldrich - A3908

Suitability
Certified for use in Van Gieson connective tissue stain, Mallory′s connective tissue stain and Altmann′s mitochondrial stain.

Sigma Aldrich - 857408

Packaging
25, 100 g in glass bottle
Suitability
Certified for use in Van Gieson connective tissue stain.