1-(4-chloro-1H-pyrrole-2-carbonyl)piperazine

• ChemBase ID: 259155
• Molecular Formular: C9H12ClN3O
• Molecular Mass: 213.66408
• Monoisotopic Mass: 213.0668897
• SMILES: c1(C(=O)N2CCNCC2)cc(c[nH]1)Cl
• Canonical SMILES: O=C(c1[nH]cc(c1)Cl)N1CCNCC1
• InChI: InChI=1S/C9H12ClN3O/c10-7-5-8(12-6-7)9(14)13-3-1-11-2-4-13/h5-6,11-12H,1-4H2
• InChIKey: YSQAPAGISIYULT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-1H-pyrrole-2-carbonyl)piperazine
• IUPAC Traditional name: 1-(4-chloro-1H-pyrrole-2-carbonyl)piperazine
• Synonyms: 1-[(4-chloro-1H-pyrrol-2-yl)carbonyl]piperazine

Database IDs

• MDL Number: MFCD11167893
• PubChem SID: 164315065
• PubChem CID: 28740798

CALCULATED PROPERTIES

• Acid pKa: 12.121928
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9347129
• LogD (pH = 7.4): -0.22084142
• Log P: 0.3392398
• Molar Refractivity: 55.1263 cm^3
• Polarizability: 20.964853 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.586

Product Information

• Purity: 95%