(2R,3S,4S)-5-{[4,5-dimethyl-2-(2-phenyldiazen-1-yl)phenyl]amino}pentane-1,2,3,4-tetrol

• ChemBase ID: 179608
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: c1(c(cc(c(c1)NC[C@H](O)[C@H](O)[C@H](O)CO)/N=N/c1ccccc1)C)C
• Canonical SMILES: OC[C@H]([C@H]([C@H](CNc1cc(C)c(cc1/N=N/c1ccccc1)C)O)O)O
• InChI: InChI=1S/C19H25N3O4/c1-12-8-15(20-10-17(24)19(26)18(25)11-23)16(9-13(12)2)22-21-14-6-4-3-5-7-14/h3-9,17-20,23-26H,10-11H2,1-2H3/t17-,18+,19-/m0/s1
• InChIKey: NARUXRZZSJCXFJ-OTWHNJEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S)-5-{[4,5-dimethyl-2-(2-phenyldiazen-1-yl)phenyl]amino}pentane-1,2,3,4-tetrol
• IUPAC Traditional name: (2R,3S,4S)-5-{[4,5-dimethyl-2-(2-phenyldiazen-1-yl)phenyl]amino}pentane-1,2,3,4-tetrol
• Synonyms: 1-Deoxy-1-[4,5-dimethyl-2-(phenylazo)phenylamino]-D-ribitol; 1-Deoxy-1-[[4,5-dimethyl-2-(2-phenyldiazenyl)phenyl]amino]-D-ribitol; 3,4-Xylyl-6-phenylazo-D-ribitylamine

Database IDs

• CAS Number: 21037-26-3
• PubChem SID: 164235518
• PubChem CID: 88758

CALCULATED PROPERTIES

• Acid pKa: 12.856763
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 2.2976024
• LogD (pH = 7.4): 2.2976513
• Log P: 2.2976537
• Molar Refractivity: 104.833 cm^3
• Polarizability: 37.935757 Å^3
• Polar Surface Area: 117.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: Red Solid

DETAILS

Toronto Research Chemicals - X750500

Riboflavin intermediate.