2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase ID: 16945
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: c1(C(C(=O)O)N)c(n[nH]c1C)C
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C7H11N3O2/c1-3-5(4(2)10-9-3)6(8)7(11)12/h6H,8H2,1-2H3,(H,9,10)(H,11,12)
• InChIKey: LLUFIONGXCUZRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC Traditional name: amino(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• Synonyms: amino(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid; Amino(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid; Amino-(3,5-dimethyl-1H-pyrazol-4-yl)-acetic acid

Database IDs

• CAS Number: 67809-62-5
• MDL Number: MFCD05864514
• PubChem SID: 160980252
• PubChem CID: 3157464

CALCULATED PROPERTIES

• Acid pKa: 1.6712917
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.838179
• LogD (pH = 7.4): -2.8691943
• Log P: -2.8386333
• Molar Refractivity: 43.7899 cm^3
• Polarizability: 16.439173 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H11N3O2

DETAILS

Sigma Aldrich - CBR00357

Other Notes
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Legal Information
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