4-oxo-4-(thiophen-2-ylformohydrazido)butanoic acid

• ChemBase ID: 24173
• Molecular Formular: C9H10N2O4S
• Molecular Mass: 242.2517
• Monoisotopic Mass: 242.03612781
• SMILES: c1(C(=O)NNC(=O)CCC(=O)O)cccs1
• Canonical SMILES: O=C(CCC(=O)O)NNC(=O)c1cccs1
• InChI: InChI=1S/C9H10N2O4S/c12-7(3-4-8(13)14)10-11-9(15)6-2-1-5-16-6/h1-2,5H,3-4H2,(H,10,12)(H,11,15)(H,13,14)
• InChIKey: FBUBGSMMGGNFFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-(thiophen-2-ylformohydrazido)butanoic acid
• IUPAC Traditional name: 4-oxo-4-(thiophen-2-ylformohydrazido)butanoic acid
• Synonyms: 4-Oxo-4-[N'-(thiophene-2-carbonyl)-hydrazino]-butyric acid

Database IDs

• MDL Number: MFCD01961871
• PubChem SID: 160987480
• PubChem CID: 1787664

CALCULATED PROPERTIES

• Acid pKa: 4.008916
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5287566
• LogD (pH = 7.4): -3.1829016
• Log P: -0.027819138
• Molar Refractivity: 55.7855 cm^3
• Polarizability: 21.162657 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false