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

• ChemBase ID: 261804
• Molecular Formular: C10H15ClN2OS
• Molecular Mass: 246.7569
• Monoisotopic Mass: 246.05936179
• SMILES: c1(C(=O)N2CCNCC2)sc(cc1)C.Cl
• Canonical SMILES: O=C(c1ccc(s1)C)N1CCNCC1.Cl
• InChI: InChI=1S/C10H14N2OS.ClH/c1-8-2-3-9(14-8)10(13)12-6-4-11-5-7-12;/h2-3,11H,4-7H2,1H3;1H
• InChIKey: VQYWSWGQINLAOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912995
• PubChem SID: 164317714
• PubChem CID: 45791904

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.97992414
• LogD (pH = 7.4): 0.73395956
• Log P: 1.2940521
• Molar Refractivity: 57.6314 cm^3
• Polarizability: 21.771067 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.033

Product Information

• Purity: 95%