3-methyl-1-benzofuran-2-carbohydrazide

• ChemBase ID: 27293
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: c1(oc2c(c1C)cccc2)C(=O)NN
• Canonical SMILES: NNC(=O)c1oc2c(c1C)cccc2
• InChI: InChI=1S/C10H10N2O2/c1-6-7-4-2-3-5-8(7)14-9(6)10(13)12-11/h2-5H,11H2,1H3,(H,12,13)
• InChIKey: SNUIRFLZLMGGLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-benzofuran-2-carbohydrazide
• IUPAC Traditional name: 3-methyl-1-benzofuran-2-carbohydrazide
• Synonyms: 3-Methyl-1-benzofuran-2-carbohydrazide; 3-Methyl-benzofuran-2-carboxylic acid hydrazide

Database IDs

• CAS Number: 53524-81-5
• MDL Number: MFCD03109883
• PubChem SID: 160990600
• PubChem CID: 1989411

CALCULATED PROPERTIES

• Acid pKa: 14.520928
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1194335
• LogD (pH = 7.4): 1.1199497
• Log P: 1.1199564
• Molar Refractivity: 53.3803 cm^3
• Polarizability: 20.733274 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.984

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%