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

• ChemBase ID: 266968
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: c1(cn(nc1)C)C(C(=O)O)N
• Canonical SMILES: OC(=O)C(c1cnn(c1)C)N
• InChI: InChI=1S/C6H9N3O2/c1-9-3-4(2-8-9)5(7)6(10)11/h2-3,5H,7H2,1H3,(H,10,11)
• InChIKey: AVFMAEDZNWFUCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(1-methyl-1H-pyrazol-4-yl)acetic acid
• IUPAC Traditional name: amino(1-methylpyrazol-4-yl)acetic acid
• Synonyms: 2-amino-2-(1-methyl-1H-pyrazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD11155567
• PubChem SID: 164322878
• PubChem CID: 43199894

CALCULATED PROPERTIES

• Acid pKa: 1.8420161
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.045297
• LogD (pH = 7.4): -3.077808
• Log P: -3.045187
• Molar Refractivity: 49.2647 cm^3
• Polarizability: 14.689714 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): -3.58

Product Information

• Purity: 95%