2,4-dihydroxy-3-methylbenzohydrazide

• ChemBase ID: 38107
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: c1c(c(c(c(c1)O)C)O)C(=O)NN
• Canonical SMILES: NNC(=O)c1ccc(c(c1O)C)O
• InChI: InChI=1S/C8H10N2O3/c1-4-6(11)3-2-5(7(4)12)8(13)10-9/h2-3,11-12H,9H2,1H3,(H,10,13)
• InChIKey: OPYCGTBPNSTUSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dihydroxy-3-methylbenzohydrazide
• IUPAC Traditional name: 2,4-dihydroxy-3-methylbenzohydrazide
• Synonyms: 2,4-Dihydroxy-3-methylbenzohydrazide

Database IDs

• CAS Number: 1142211-15-1
• MDL Number: MFCD12028428
• PubChem SID: 161001414
• PubChem CID: 25220825

CALCULATED PROPERTIES

• Acid pKa: 8.397977
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.082733
• LogD (pH = 7.4): 1.0422122
• Log P: 1.0837011
• Molar Refractivity: 48.6235 cm^3
• Polarizability: 17.62423 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false