3-(pyrrolidine-1-sulfonyl)benzohydrazide

• ChemBase ID: 230446
• Molecular Formular: C11H15N3O3S
• Molecular Mass: 269.3201
• Monoisotopic Mass: 269.08341236
• SMILES: S(=O)(=O)(N1CCCC1)c1cc(C(=O)NN)ccc1
• Canonical SMILES: NNC(=O)c1cccc(c1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C11H15N3O3S/c12-13-11(15)9-4-3-5-10(8-9)18(16,17)14-6-1-2-7-14/h3-5,8H,1-2,6-7,12H2,(H,13,15)
• InChIKey: JHVLVYXHBGGAFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidine-1-sulfonyl)benzohydrazide
• IUPAC Traditional name: 3-(pyrrolidine-1-sulfonyl)benzohydrazide
• Synonyms: 3-(Pyrrolidine-1-sulfonyl)-benzoic acid hydrazide

Database IDs

• MDL Number: MFCD02704598
• PubChem SID: 164286356
• PubChem CID: 2318069

CALCULATED PROPERTIES

• Acid pKa: 13.441789
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.014192359
• LogD (pH = 7.4): -0.013419433
• Log P: -0.013409215
• Molar Refractivity: 69.1128 cm^3
• Polarizability: 26.55962 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 0.354

Product Information

• Purity: 95%