2-amino-2-(trimethyl-1H-pyrazol-4-yl)acetic acid hydrochloride

• ChemBase ID: 249974
• Molecular Formular: C8H14ClN3O2
• Molecular Mass: 219.66866
• Monoisotopic Mass: 219.07745438
• SMILES: c1(c(nn(c1C)C)C)C(C(=O)O)N.Cl
• Canonical SMILES: OC(=O)C(c1c(C)nn(c1C)C)N.Cl
• InChI: InChI=1S/C8H13N3O2.ClH/c1-4-6(7(9)8(12)13)5(2)11(3)10-4;/h7H,9H2,1-3H3,(H,12,13);1H
• InChIKey: CCRKHULZNFJFDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(trimethyl-1H-pyrazol-4-yl)acetic acid hydrochloride
• IUPAC Traditional name: amino(trimethylpyrazol-4-yl)acetic acid hydrochloride
• Synonyms: amino(1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD07329875
• PubChem SID: 164305884
• PubChem CID: 16232226

CALCULATED PROPERTIES

• Acid pKa: 1.4494287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7144487
• LogD (pH = 7.4): -2.746066
• Log P: -2.7146714
• Molar Refractivity: 59.0059 cm^3
• Polarizability: 18.188826 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -3.042

Product Information

• Purity: 95%
• Salt Data: HCl