1-(5-nitrothiophene-2-carbonyl)piperazine hydrochloride

• ChemBase ID: 257607
• Molecular Formular: C9H12ClN3O3S
• Molecular Mass: 277.72788
• Monoisotopic Mass: 277.02878994
• SMILES: c1([N+](=O)[O-])sc(C(=O)N2CCNCC2)cc1.Cl
• Canonical SMILES: O=C(c1ccc(s1)[N+](=O)[O-])N1CCNCC1.Cl
• InChI: InChI=1S/C9H11N3O3S.ClH/c13-9(11-5-3-10-4-6-11)7-1-2-8(16-7)12(14)15;/h1-2,10H,3-6H2;1H
• InChIKey: SWMBRSKUTZYCKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-nitrothiophene-2-carbonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(5-nitrothiophene-2-carbonyl)piperazine hydrochloride
• Synonyms: 1-[(5-nitrothien-2-yl)carbonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD11505503
• PubChem SID: 164313517
• PubChem CID: 42933709

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5198047
• LogD (pH = 7.4): 0.1940789
• Log P: 0.75417143
• Molar Refractivity: 59.0597 cm^3
• Polarizability: 22.048725 Å^3
• Polar Surface Area: 78.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 0.382

Product Information

• Purity: 95%