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

• ChemBase ID: 280911
• Molecular Formular: C6H10ClN3O2
• Molecular Mass: 191.6155
• Monoisotopic Mass: 191.04615426
• SMILES: n1(nccc1)C[C@@H](C(=O)O)N.Cl
• Canonical SMILES: OC(=O)[C@H](Cn1cccn1)N.Cl
• InChI: InChI=1S/C6H9N3O2.ClH/c7-5(6(10)11)4-9-3-1-2-8-9;/h1-3,5H,4,7H2,(H,10,11);1H/t5-;/m0./s1
• InChIKey: JODWELBJVJRPDV-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1H-pyrazol-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(pyrazol-1-yl)-L-alanine hydrochloride
• Synonyms: (2S)-2-amino-3-(1H-pyrazol-1-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD09971774
• PubChem SID: 180666442
• PubChem CID: 43810906

CALCULATED PROPERTIES

• Acid pKa: 1.1762016
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9684958
• LogD (pH = 7.4): -2.9824398
• Log P: -2.9686384
• Molar Refractivity: 48.7411 cm^3
• Polarizability: 14.769498 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.269

Product Information

• Purity: 95%