2-(dimethylamino)-3-(1H-pyrazol-1-yl)propanoic acid hydrochloride

• ChemBase ID: 240225
• Molecular Formular: C8H14ClN3O2
• Molecular Mass: 219.66866
• Monoisotopic Mass: 219.07745438
• SMILES: C(C(=O)O)(Cn1nccc1)N(C)C.Cl
• Canonical SMILES: CN(C(C(=O)O)Cn1cccn1)C.Cl
• InChI: InChI=1S/C8H13N3O2.ClH/c1-10(2)7(8(12)13)6-11-5-3-4-9-11;/h3-5,7H,6H2,1-2H3,(H,12,13);1H
• InChIKey: FAEVAASEHAEXBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-3-(1H-pyrazol-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-(dimethylamino)-3-(pyrazol-1-yl)propanoic acid hydrochloride
• Synonyms: 2-(dimethylamino)-3-(1H-pyrazol-1-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD22378795
• PubChem SID: 164296135
• PubChem CID: 71756499

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -2.6200955
• LogD (pH = 7.4): -2.6256113
• Log P: -2.6201117
• Molar Refractivity: 58.8104 cm^3
• Polarizability: 18.421448 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 0.8229033
• H Acceptors: 4

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.757

Product Information

• Purity: 95%