2-nitro-4-(1,3-thiazol-2-yloxy)phenol

• ChemBase ID: 235938
• Molecular Formular: C9H6N2O4S
• Molecular Mass: 238.21994
• Monoisotopic Mass: 238.00482768
• SMILES: [N+](=O)(c1cc(Oc2nccs2)ccc1O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1O)Oc1nccs1
• InChI: InChI=1S/C9H6N2O4S/c12-8-2-1-6(5-7(8)11(13)14)15-9-10-3-4-16-9/h1-5,12H
• InChIKey: OURDDOQZOSQYKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-4-(1,3-thiazol-2-yloxy)phenol
• IUPAC Traditional name: 2-nitro-4-(1,3-thiazol-2-yloxy)phenol
• Synonyms: 2-nitro-4-(1,3-thiazol-2-yloxy)phenol

Database IDs

• MDL Number: MFCD22196478
• PubChem SID: 164291848
• PubChem CID: 71755605

CALCULATED PROPERTIES

• Acid pKa: 6.431295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4053576
• LogD (pH = 7.4): 1.4759444
• Log P: 2.4529946
• Molar Refractivity: 56.2861 cm^3
• Polarizability: 21.088072 Å^3
• Polar Surface Area: 88.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.296

Product Information

• Purity: 95%