5-[(3,4-dimethylphenyl)(nitroso)amino]pentane-1,2,3,4-tetrol

• ChemBase ID: 180764
• Molecular Formular: C13H20N2O5
• Molecular Mass: 284.3083
• Monoisotopic Mass: 284.13722175
• SMILES: N(CC(C(C(O)CO)O)O)(N=O)c1cc(c(cc1)C)C
• Canonical SMILES: OCC(C(C(CN(c1ccc(c(c1)C)C)N=O)O)O)O
• InChI: InChI=1S/C13H20N2O5/c1-8-3-4-10(5-9(8)2)15(14-20)6-11(17)13(19)12(18)7-16/h3-5,11-13,16-19H,6-7H2,1-2H3
• InChIKey: CFMVTIZLSNKVCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,4-dimethylphenyl)(nitroso)amino]pentane-1,2,3,4-tetrol
• IUPAC Traditional name: 5-[(3,4-dimethylphenyl)(nitroso)amino]pentane-1,2,3,4-tetrol

Database IDs

• PubChem SID: 164236674
• PubChem CID: 3657883

CALCULATED PROPERTIES

• Acid pKa: 12.842936
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.14230819
• LogD (pH = 7.4): 0.14230664
• Log P: 0.1423082
• Molar Refractivity: 74.0903 cm^3
• Polarizability: 27.808084 Å^3
• Polar Surface Area: 113.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds