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

• ChemBase ID: 307518
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: c1(c(nn(c1C)C)C)C(C(=O)O)N
• Canonical SMILES: OC(=O)C(c1c(C)nn(c1C)C)N
• InChI: InChI=1S/C8H13N3O2/c1-4-6(7(9)8(12)13)5(2)11(3)10-4/h7H,9H2,1-3H3,(H,12,13)
• InChIKey: STHZFZDWFBBWOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1025555-34-3
• MDL Number: MFCD07366340

CALCULATED PROPERTIES

• 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