3-(2-ethyl-1H-imidazol-1-yl)propanoic acid hydrate

• ChemBase ID: 144300
• Molecular Formular: C8H14N2O3
• Molecular Mass: 186.20836
• Monoisotopic Mass: 186.10044232
• SMILES: CCc1nccn1CCC(=O)O.O
• Canonical SMILES: CCc1nccn1CCC(=O)O.O
• InChI: InChI=1S/C8H12N2O2.H2O/c1-2-7-9-4-6-10(7)5-3-8(11)12;/h4,6H,2-3,5H2,1H3,(H,11,12);1H2
• InChIKey: NATLRXUXJKWBMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)propanoic acid hydrate
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)propanoic acid hydrate
• Synonyms: 3-(2-Ethyl-1H-imidazol-1-yl)propanoic acid hydrate

Database IDs

• MDL Number: MFCD13193838
• PubChem SID: 162238515
• PubChem CID: 47000632

CALCULATED PROPERTIES

• Acid pKa: 4.326365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6660998
• LogD (pH = 7.4): -1.0679896
• Log P: -0.69460493
• Molar Refractivity: 43.7611 cm^3
• Polarizability: 16.823467 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H14N2O3

DETAILS

Sigma Aldrich - CBR00997

Analysis Note
may contain up to 1.5 eq water
Other Notes
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Legal Information
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