4-(2-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazen-1-yl)benzene-1,3-disulfonic acid

• ChemBase ID: 129088
• Molecular Formular: C14H14N3O12PS2
• Molecular Mass: 511.377621
• Monoisotopic Mass: 510.97565153
• SMILES: Oc1c(C=O)c(COP(=O)(O)O)c(/N=N/c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)nc1C
• Canonical SMILES: O=Cc1c(COP(=O)(O)O)c(/N=N/c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)nc(c1O)C
• InChI: InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)
• InChIKey: PNFZSRRRZNXSMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazen-1-yl)benzene-1,3-disulfonic acid
• IUPAC Traditional name: 4-(2-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazen-1-yl)benzene-1,3-disulfonic acid
• Synonyms: PPADS; PPADS

Database IDs

• CAS Number: 149017-66-3
• PubChem SID: 162223387
• PubChem CID: 6093163
• Chemspider ID: 20136164
• Wikipedia Title: PPADS

CALCULATED PROPERTIES

• Acid pKa: -3.335209
• H Acceptors: 14
• H Donor: 5
• LogD (pH = 5.5): -5.7441883
• LogD (pH = 7.4): -7.0077314
• Log P: -3.1213486
• Molar Refractivity: 110.6238 cm^3
• Polarizability: 41.586662 Å^3
• Polar Surface Area: 250.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: 100 mM (tetrasodium salt) in water
• Apperance: Orange solid