5-hydrazinyl-2-methoxybenzoic acid

• ChemBase ID: 806503
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: c1(C(=O)O)c(ccc(c1)NN)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)NN
• InChI: InChI=1S/C8H10N2O3/c1-13-7-3-2-5(10-9)4-6(7)8(11)12/h2-4,10H,9H2,1H3,(H,11,12)
• InChIKey: OWKMLKJUIQBWLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydrazinyl-2-methoxybenzoic acid
• IUPAC Traditional name: 5-hydrazinyl-2-methoxybenzoic acid
• Synonyms: 5-HYDRAZINYL-2-METHOXYBENZOIC ACID

Database IDs

• CAS Number: 190248-42-1

CALCULATED PROPERTIES

• Acid pKa: 4.077905
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5038222
• LogD (pH = 7.4): -2.0406933
• Log P: -0.31924295
• Molar Refractivity: 49.4841 cm^3
• Polarizability: 17.786451 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%