2,3-dihydro-1-benzofuran-2-carbohydrazide

• ChemBase ID: 266414
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: O1C(C(=O)NN)Cc2c1cccc2
• Canonical SMILES: NNC(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C9H10N2O2/c10-11-9(12)8-5-6-3-1-2-4-7(6)13-8/h1-4,8H,5,10H2,(H,11,12)
• InChIKey: NUOAPTSESUAZOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-2-carbohydrazide
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-2-carbohydrazide
• Synonyms: 2,3-dihydro-1-benzofuran-2-carbohydrazide

Database IDs

• MDL Number: MFCD09804779
• PubChem SID: 164322324
• PubChem CID: 468647

CALCULATED PROPERTIES

• Acid pKa: 12.039244
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.44058996
• LogD (pH = 7.4): 0.44195765
• Log P: 0.44198436
• Molar Refractivity: 47.967 cm^3
• Polarizability: 18.443007 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 0.094

Product Information

• Purity: 95%