1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperazine

• ChemBase ID: 115330
• Molecular Formular: C13H18N4
• Molecular Mass: 230.30882
• Monoisotopic Mass: 230.1531466
• SMILES: c1(n2c(nc1C)cccc2)CN1CCNCC1
• Canonical SMILES: Cc1nc2n(c1CN1CCNCC1)cccc2
• InChI: InChI=1S/C13H18N4/c1-11-12(10-16-8-5-14-6-9-16)17-7-3-2-4-13(17)15-11/h2-4,7,14H,5-6,8-10H2,1H3
• InChIKey: XNHBRUJFXUNHFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperazine
• IUPAC Traditional name: 1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperazine
• Synonyms: 2-methyl-3-(piperazin-1-ylmethyl)imidazo[1,2-a]pyridine

Database IDs

• MDL Number: MFCD06368069
• PubChem SID: 162099932
• PubChem CID: 4961632

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.57738
• LogD (pH = 7.4): -1.6329881
• Log P: 0.21638912
• Molar Refractivity: 69.7035 cm^3
• Polarizability: 26.587288 Å^3
• Polar Surface Area: 32.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Partition Coefficient: 0.278
• Hydrophobicity(logP): 1.158

Product Information

• Purity: 95%; 95+%