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

• ChemBase ID: 124088
• Molecular Formular: C9H16IN3O2
• Molecular Mass: 325.14671
• Monoisotopic Mass: 325.02872477
• SMILES: n1n(ccc1C)CCNCCC(=O)O.I
• Canonical SMILES: Cc1ccn(n1)CCNCCC(=O)O.I
• InChI: InChI=1S/C9H15N3O2.HI/c1-8-3-6-12(11-8)7-5-10-4-2-9(13)14;/h3,6,10H,2,4-5,7H2,1H3,(H,13,14);1H
• InChIKey: ZDXGJPLAURMDTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218441
• PubChem CID: 51051944

CALCULATED PROPERTIES

• Acid pKa: 3.436889
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5916862
• LogD (pH = 7.4): -2.5898974
• Log P: -2.5890265
• Molar Refractivity: 63.0613 cm^3
• Polarizability: 20.098326 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HI