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

• ChemBase ID: 283657
• Molecular Formular: C6H8BrN3O2
• Molecular Mass: 234.05062
• Monoisotopic Mass: 232.97998851
• SMILES: c1(c(nn(c1)CCC(=O)O)N)Br
• Canonical SMILES: OC(=O)CCn1cc(c(n1)N)Br
• InChI: InChI=1S/C6H8BrN3O2/c7-4-3-10(9-6(4)8)2-1-5(11)12/h3H,1-2H2,(H2,8,9)(H,11,12)
• InChIKey: BMDJLPXKMXWYRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09701825
• PubChem SID: 180669188
• PubChem CID: 25247848

CALCULATED PROPERTIES

• Acid pKa: 2.6389053
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9330268
• LogD (pH = 7.4): -2.838016
• Log P: -0.046911202
• Molar Refractivity: 58.3821 cm^3
• Polarizability: 17.470074 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.194

Product Information

• Purity: 95%