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

• ChemBase ID: 281303
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: c1(c(nn(c1C)C)C)[C@@H](C(=O)O)N
• Canonical SMILES: OC(=O)[C@H](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)/t7-/m0/s1
• InChIKey: STHZFZDWFBBWOW-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11858143
• PubChem SID: 180666834
• PubChem CID: 7129582

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%