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

• ChemBase ID: 124086
• Molecular Formular: C10H18IN3O2
• Molecular Mass: 339.17329
• Monoisotopic Mass: 339.04437483
• SMILES: n1(nc(cc1C)C)CCNCCC(=O)O.I
• Canonical SMILES: Cc1cc(nn1CCNCCC(=O)O)C.I
• InChI: InChI=1S/C10H17N3O2.HI/c1-8-7-9(2)13(12-8)6-5-11-4-3-10(14)15;/h7,11H,3-6H2,1-2H3,(H,14,15);1H
• InChIKey: CYLPVJGDAWQQEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218439
• PubChem CID: 51051942

CALCULATED PROPERTIES

• Acid pKa: 2.7422802
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.39519
• LogD (pH = 7.4): -2.3903506
• Log P: -2.3895319
• Molar Refractivity: 68.211 cm^3
• Polarizability: 21.854092 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HI