3-{[2-(5-methyl-1H-pyrazol-1-yl)ethyl]amino}propanoic acid hydroiodide

• ChemBase ID: 124089
• Molecular Formular: C9H16IN3O2
• Molecular Mass: 325.14671
• Monoisotopic Mass: 325.02872477
• SMILES: n1(nccc1C)CCNCCC(=O)O.I
• Canonical SMILES: OC(=O)CCNCCn1nccc1C.I
• InChI: InChI=1S/C9H15N3O2.HI/c1-8-2-5-11-12(8)7-6-10-4-3-9(13)14;/h2,5,10H,3-4,6-7H2,1H3,(H,13,14);1H
• InChIKey: SWGLABWZNGCKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(5-methyl-1H-pyrazol-1-yl)ethyl]amino}propanoic acid hydroiodide
• IUPAC Traditional name: 3-{[2-(5-methylpyrazol-1-yl)ethyl]amino}propanoic acid hydroiodide
• Synonyms: 3-((2-(5-methyl-1H-pyrazol-1-yl)ethyl)amino)propanoic acid hydroiodide

Database IDs

• PubChem SID: 162218442
• PubChem CID: 51051945

CALCULATED PROPERTIES

• Acid pKa: 3.5339444
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5239942
• LogD (pH = 7.4): -2.521624
• Log P: -2.5207546
• Molar Refractivity: 63.6195 cm^3
• Polarizability: 20.099602 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HI