4,5-dibromothiophene-2-carbohydrazide

• ChemBase ID: 8711
• Molecular Formular: C5H4Br2N2OS
• Molecular Mass: 299.97106
• Monoisotopic Mass: 297.84110776
• SMILES: c1c(c(sc1C(=O)NN)Br)Br
• Canonical SMILES: NNC(=O)c1sc(c(c1)Br)Br
• InChI: InChI=1S/C5H4Br2N2OS/c6-2-1-3(5(10)9-8)11-4(2)7/h1H,8H2,(H,9,10)
• InChIKey: XYZOOBRFZARVRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dibromothiophene-2-carbohydrazide
• IUPAC Traditional name: 4,5-dibromothiophene-2-carbohydrazide
• Synonyms: 2,3-Dibromo-5-thiophenecarboxylic acid hydrazide

Database IDs

• CAS Number: 171851-25-5
• MDL Number: MFCD00456543
• PubChem SID: 160972018
• PubChem CID: 1224897

CALCULATED PROPERTIES

• Acid pKa: 12.594872
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1432385
• LogD (pH = 7.4): 2.1437836
• Log P: 2.143793
• Molar Refractivity: 50.9159 cm^3
• Polarizability: 19.580158 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201-203°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false