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

• ChemBase ID: 233391
• Molecular Formular: C7H7ClN2O2S
• Molecular Mass: 218.66068
• Monoisotopic Mass: 217.99167615
• SMILES: C(=O)(c1sccc1)NNC(=O)CCl
• Canonical SMILES: ClCC(=O)NNC(=O)c1cccs1
• InChI: InChI=1S/C7H7ClN2O2S/c8-4-6(11)9-10-7(12)5-2-1-3-13-5/h1-3H,4H2,(H,9,11)(H,10,12)
• InChIKey: XLPQJOHNJBVAQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01007945
• PubChem SID: 164289301
• PubChem CID: 3677200

CALCULATED PROPERTIES

• Acid pKa: 7.308761
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.67873675
• LogD (pH = 7.4): 0.39279246
• Log P: 0.6846619
• Molar Refractivity: 49.6454 cm^3
• Polarizability: 18.763628 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.762

Product Information

• Purity: 95%