1-(4-hydrazinyl-3-nitrobenzenesulfonyl)pyrrolidine

• ChemBase ID: 230428
• Molecular Formular: C10H14N4O4S
• Molecular Mass: 286.30756
• Monoisotopic Mass: 286.07357595
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)NN)N1CCCC1
• Canonical SMILES: NNc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C10H14N4O4S/c11-12-9-4-3-8(7-10(9)14(15)16)19(17,18)13-5-1-2-6-13/h3-4,7,12H,1-2,5-6,11H2
• InChIKey: TXHCQSRNEQKTHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydrazinyl-3-nitrobenzenesulfonyl)pyrrolidine
• IUPAC Traditional name: 1-(4-hydrazinyl-3-nitrobenzenesulfonyl)pyrrolidine
• Synonyms: [2-Nitro-4-(pyrrolidine-1-sulfonyl)-phenyl]-hydrazine

Database IDs

• MDL Number: MFCD02704615
• PubChem SID: 164286338
• PubChem CID: 5003108

CALCULATED PROPERTIES

• Acid pKa: 12.581871
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3579755
• LogD (pH = 7.4): 1.4030685
• Log P: 1.414053
• Molar Refractivity: 72.5817 cm^3
• Polarizability: 26.806334 Å^3
• Polar Surface Area: 121.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 7 - 9°C
• Hydrophobicity(logP): 1.674

Product Information

• Purity: 95%