1-(1-methyl-1H-pyrrole-2-carbonyl)piperazine

• ChemBase ID: 252286
• Molecular Formular: C10H15N3O
• Molecular Mass: 193.2456
• Monoisotopic Mass: 193.12151212
• SMILES: C(=O)(c1n(ccc1)C)N1CCNCC1
• Canonical SMILES: Cn1cccc1C(=O)N1CCNCC1
• InChI: InChI=1S/C10H15N3O/c1-12-6-2-3-9(12)10(14)13-7-4-11-5-8-13/h2-3,6,11H,4-5,7-8H2,1H3
• InChIKey: DTSCVYQDGZJOEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444261
• PubChem SID: 164308196
• PubChem CID: 16227147

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3150814
• LogD (pH = 7.4): -0.6012021
• Log P: -0.041128814
• Molar Refractivity: 55.2182 cm^3
• Polarizability: 20.80061 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 0.013

Product Information

• Purity: 95%