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

• ChemBase ID: 283788
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: c1(c(n(nc1)C)C)CC(C(=O)O)N
• Canonical SMILES: Cc1c(CC(C(=O)O)N)cnn1C
• InChI: InChI=1S/C8H13N3O2/c1-5-6(4-10-11(5)2)3-7(9)8(12)13/h4,7H,3,9H2,1-2H3,(H,12,13)
• InChIKey: VDWHFPVATVWMDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02255938
• PubChem SID: 180669319
• PubChem CID: 19614735

CALCULATED PROPERTIES

• Acid pKa: 1.4993136
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.557941
• LogD (pH = 7.4): -2.5618916
• Log P: -2.557612
• Molar Refractivity: 59.1694 cm^3
• Polarizability: 18.268011 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.222

Product Information

• Purity: 95%