2-(3-amino-4-bromo-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 283827
• Molecular Formular: C5H6BrN3O2
• Molecular Mass: 220.02404
• Monoisotopic Mass: 218.96433845
• SMILES: n1(nc(c(c1)Br)N)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cc(c(n1)N)Br
• InChI: InChI=1S/C5H6BrN3O2/c6-3-1-9(2-4(10)11)8-5(3)7/h1H,2H2,(H2,7,8)(H,10,11)
• InChIKey: MAJMYYKXYJAGHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-4-bromo-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (3-amino-4-bromopyrazol-1-yl)acetic acid
• Synonyms: 2-(3-amino-4-bromo-1H-pyrazol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD08558283
• PubChem SID: 180669358
• PubChem CID: 19616695

CALCULATED PROPERTIES

• Acid pKa: 2.1641848
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.571496
• LogD (pH = 7.4): -3.1025562
• Log P: -0.62692976
• Molar Refractivity: 53.6827 cm^3
• Polarizability: 15.696044 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.051

Product Information

• Purity: 95%