2-amino-2-(1-hydroxy-4-propyl-1H-pyrazol-5-yl)acetic acid

• ChemBase ID: 799895
• Molecular Formular: C8H13N3O3
• Molecular Mass: 199.20712
• Monoisotopic Mass: 199.09569129
• SMILES: C(C(=O)O)(c1n(ncc1CCC)O)N
• Canonical SMILES: CCCc1cnn(c1C(C(=O)O)N)O
• InChI: InChI=1S/C8H13N3O3/c1-2-3-5-4-10-11(14)7(5)6(9)8(12)13/h4,6,14H,2-3,9H2,1H3,(H,12,13)
• InChIKey: SSPXLOGHCJIQFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(1-hydroxy-4-propyl-1H-pyrazol-5-yl)acetic acid
• IUPAC Traditional name: amino(2-hydroxy-4-propylpyrazol-3-yl)acetic acid
• Synonyms: 2-amino-2-(1-hydroxy-4-propyl-1H-pyrazol-5-yl)acetic acid

Database IDs

• CAS Number: 1040283-99-5

CALCULATED PROPERTIES

• Acid pKa: 1.6187156
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5157566
• LogD (pH = 7.4): -2.7093291
• Log P: -2.5136864
• Molar Refractivity: 60.2533 cm^3
• Polarizability: 19.007618 Å^3
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%