5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 283618
• Molecular Formular: C11H17N3O3
• Molecular Mass: 239.27098
• Monoisotopic Mass: 239.12699142
• SMILES: c1(c(c(on1)C)CN1CCN(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1)Cc1c(C)onc1C(=O)O
• InChI: InChI=1S/C11H17N3O3/c1-8-9(10(11(15)16)12-17-8)7-14-5-3-13(2)4-6-14/h3-7H2,1-2H3,(H,15,16)
• InChIKey: BFBSLIQOBZYTDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD08701330
• PubChem SID: 180669149
• PubChem CID: 23006325

CALCULATED PROPERTIES

• Acid pKa: 3.7289062
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3439837
• LogD (pH = 7.4): -2.4495304
• Log P: -2.34347
• Molar Refractivity: 64.1267 cm^3
• Polarizability: 23.848616 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.696

Product Information

• Purity: 95%