4-(2,1,3-benzothiadiazol-5-ylmethoxy)benzoic acid

• ChemBase ID: 44113
• Molecular Formular: C14H10N2O3S
• Molecular Mass: 286.3058
• Monoisotopic Mass: 286.04121319
• SMILES: c12c(nsn1)ccc(c2)COc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)OCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C14H10N2O3S/c17-14(18)10-2-4-11(5-3-10)19-8-9-1-6-12-13(7-9)16-20-15-12/h1-7H,8H2,(H,17,18)
• InChIKey: XMIGBCQVLDLCFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,1,3-benzothiadiazol-5-ylmethoxy)benzoic acid
• IUPAC Traditional name: 4-(2,1,3-benzothiadiazol-5-ylmethoxy)benzoic acid
• Synonyms: 4-(2,1,3-Benzothiadiazol-5-ylmethoxy)-benzenecarboxylic acid; 4-(2,1,3-benzothiadiazol-5-ylmethoxy)benzenecarboxylic acid; 4-[(2,1,3-Benzothiadiazol-5-yl)methoxy]benzoic acid

Database IDs

• CAS Number: 874834-22-7
• MDL Number: MFCD06808684
• PubChem SID: 162048876
• PubChem CID: 18526215

CALCULATED PROPERTIES

• Acid pKa: 4.3563313
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.169244
• LogD (pH = 7.4): 0.41998234
• Log P: 3.3412597
• Molar Refractivity: 74.8724 cm^3
• Polarizability: 29.233456 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 249 °C; 248-249°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%