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

• ChemBase ID: 262996
• Molecular Formular: C8H15Cl2N3O2
• Molecular Mass: 256.1296
• Monoisotopic Mass: 255.0541321
• SMILES: c1(c(nn(c1C)C)C)C(C(=O)O)N.Cl.Cl
• Canonical SMILES: OC(=O)C(c1c(C)nn(c1C)C)N.Cl.Cl
• InChI: InChI=1S/C8H13N3O2.2ClH/c1-4-6(7(9)8(12)13)5(2)11(3)10-4;;/h7H,9H2,1-3H3,(H,12,13);2*1H
• InChIKey: QHZWHWHGDRYAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195935
• PubChem SID: 164318906
• PubChem CID: 45792211

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

• Hydrophobicity(logP): -3.042

Product Information

• Purity: 95%