2-[ethyl({3-methyl-4-[(E)-2-(5-nitro-1,3-thiazol-2-yl)diazen-1-yl]phenyl})amino]ethan-1-ol

• ChemBase ID: 294165
• Molecular Formular: C14H17N5O3S
• Molecular Mass: 335.38148
• Monoisotopic Mass: 335.10521043
• SMILES: O=[N+](c1cnc(/N=N/c2ccc(N(CCO)CC)cc2C)s1)[O-]
• Canonical SMILES: OCCN(c1ccc(c(c1)C)/N=N/c1ncc(s1)[N+](=O)[O-])CC
• InChI: InChI=1S/C14H17N5O3S/c1-3-18(6-7-20)11-4-5-12(10(2)8-11)16-17-14-15-9-13(23-14)19(21)22/h4-5,8-9,20H,3,6-7H2,1-2H3/b17-16+
• InChIKey: UIHYHADQHHUIOF-WUKNDPDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[ethyl({3-methyl-4-[(E)-2-(5-nitro-1,3-thiazol-2-yl)diazen-1-yl]phenyl})amino]ethan-1-ol
• IUPAC Traditional name: 2-[ethyl({3-methyl-4-[(E)-2-(5-nitro-1,3-thiazol-2-yl)diazen-1-yl]phenyl})amino]ethanol
• Synonyms: 2-(Ethyl(3-methyl-4-((5-nitrothiazol-2-yl)diazenyl)phenyl)amino)ethanol

Database IDs

• CAS Number: 68516-81-4
• MDL Number: MFCD08056249
• PubChem SID: 180679696
• PubChem CID: 108061

CALCULATED PROPERTIES

• Acid pKa: 15.579037
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.115851
• LogD (pH = 7.4): 4.116328
• Log P: 4.1163335
• Molar Refractivity: 91.0498 cm^3
• Polarizability: 32.272686 Å^3
• Polar Surface Area: 104.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%