5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid

• ChemBase ID: 263334
• Molecular Formular: C12H10N2O6S
• Molecular Mass: 310.2826
• Monoisotopic Mass: 310.02595705
• SMILES: c1(c([N+](=O)[O-])cc(c(c1)OC)OCc1ncsc1)C(=O)O
• Canonical SMILES: COc1cc(C(=O)O)c(cc1OCc1cscn1)[N+](=O)[O-]
• InChI: InChI=1S/C12H10N2O6S/c1-19-10-2-8(12(15)16)9(14(17)18)3-11(10)20-4-7-5-21-6-13-7/h2-3,5-6H,4H2,1H3,(H,15,16)
• InChIKey: QCGWJDCBTNENHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid
• IUPAC Traditional name: 5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid
• Synonyms: 5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid

Database IDs

• MDL Number: MFCD13196042
• PubChem SID: 164319244
• PubChem CID: 43311669

CALCULATED PROPERTIES

• Acid pKa: 2.4887614
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2547278
• LogD (pH = 7.4): -1.7953371
• Log P: 1.4183396
• Molar Refractivity: 72.8641 cm^3
• Polarizability: 27.195955 Å^3
• Polar Surface Area: 114.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.369

Product Information

• Purity: 95%