N'-(2-chloroacetyl)furan-2-carbohydrazide

• ChemBase ID: 236883
• Molecular Formular: C7H7ClN2O3
• Molecular Mass: 202.59508
• Monoisotopic Mass: 202.01451977
• SMILES: C(=O)(c1occc1)NNC(=O)CCl
• Canonical SMILES: ClCC(=O)NNC(=O)c1ccco1
• InChI: InChI=1S/C7H7ClN2O3/c8-4-6(11)9-10-7(12)5-2-1-3-13-5/h1-3H,4H2,(H,9,11)(H,10,12)
• InChIKey: BMMGXYCEOHLQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-chloroacetyl)furan-2-carbohydrazide
• IUPAC Traditional name: N'-(2-chloroacetyl)furan-2-carbohydrazide
• Synonyms: N'-(2-chloroacetyl)-2-furohydrazide

Database IDs

• MDL Number: MFCD01885817
• PubChem SID: 164292793
• PubChem CID: 3765624

CALCULATED PROPERTIES

• Acid pKa: 6.949843
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.1813661
• LogD (pH = 7.4): -0.6288935
• Log P: -0.1679728
• Molar Refractivity: 45.1464 cm^3
• Polarizability: 17.000486 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.1

Product Information

• Purity: 95%