5-amino-1-benzofuran-2-carbohydrazide

• ChemBase ID: 43972
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c1(oc2c(c1)cc(N)cc2)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc2c(o1)ccc(c2)N
• InChI: InChI=1S/C9H9N3O2/c10-6-1-2-7-5(3-6)4-8(14-7)9(13)12-11/h1-4H,10-11H2,(H,12,13)
• InChIKey: MAUALFRENAVLKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-benzofuran-2-carbohydrazide
• IUPAC Traditional name: 5-amino-1-benzofuran-2-carbohydrazide
• Synonyms: 5-Amino-1-benzofuran-2-carbohydrazide

Database IDs

• MDL Number: MFCD11100227
• PubChem SID: 162048735
• PubChem CID: 30772104

CALCULATED PROPERTIES

• Acid pKa: 12.696446
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.22583061
• LogD (pH = 7.4): -0.2224364
• Log P: -0.22239101
• Molar Refractivity: 53.0395 cm^3
• Polarizability: 20.109316 Å^3
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183 °C; 181-183°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%