5-(4-cyclopropanecarbonylpiperazin-1-yl)pyridin-2-amine

• ChemBase ID: 273637
• Molecular Formular: C13H18N4O
• Molecular Mass: 246.30822
• Monoisotopic Mass: 246.14806122
• SMILES: C(=O)(N1CCN(c2cnc(N)cc2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(nc1)N)C1CC1
• InChI: InChI=1S/C13H18N4O/c14-12-4-3-11(9-15-12)16-5-7-17(8-6-16)13(18)10-1-2-10/h3-4,9-10H,1-2,5-8H2,(H2,14,15)
• InChIKey: BTDRPGXJTBQMLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-cyclopropanecarbonylpiperazin-1-yl)pyridin-2-amine
• IUPAC Traditional name: 5-(4-cyclopropanecarbonylpiperazin-1-yl)pyridin-2-amine
• Synonyms: 5-(4-cyclopropanecarbonylpiperazin-1-yl)pyridin-2-amine

Database IDs

• MDL Number: MFCD11982080
• PubChem SID: 164329547
• PubChem CID: 43384249

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.65777266
• LogD (pH = 7.4): 0.3757802
• Log P: 0.48295897
• Molar Refractivity: 71.0641 cm^3
• Polarizability: 26.201038 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 0.488

Product Information

• Purity: 95%