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

• ChemBase ID: 262864
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: n1(ncc(c1)N)CC(=O)O
• Canonical SMILES: Nc1cn(nc1)CC(=O)O
• InChI: InChI=1S/C5H7N3O2/c6-4-1-7-8(2-4)3-5(9)10/h1-2H,3,6H2,(H,9,10)
• InChIKey: ARGNGTFXKVEQNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969594
• PubChem SID: 164318774
• PubChem CID: 19576655

CALCULATED PROPERTIES

• Acid pKa: 3.5634937
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8901644
• LogD (pH = 7.4): -4.308555
• Log P: -0.9498368
• Molar Refractivity: 45.7464 cm^3
• Polarizability: 12.593605 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): -0.924

Product Information

• Purity: 95%