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

• ChemBase ID: 124087
• Molecular Formular: C8H14IN3O2
• Molecular Mass: 311.12013
• Monoisotopic Mass: 311.0130747
• SMILES: n1(nccc1)CCNCCC(=O)O.I
• Canonical SMILES: OC(=O)CCNCCn1cccn1.I
• InChI: InChI=1S/C8H13N3O2.HI/c12-8(13)2-4-9-5-7-11-6-1-3-10-11;/h1,3,6,9H,2,4-5,7H2,(H,12,13);1H
• InChIKey: LYVZLZNKXNWZPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218440
• PubChem CID: 51051943

CALCULATED PROPERTIES

• Acid pKa: 3.3960297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.722497
• LogD (pH = 7.4): -2.7212112
• Log P: -2.7203279
• Molar Refractivity: 58.4698 cm^3
• Polarizability: 18.345257 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HI