4-iodo-1H-pyrazol-3-amine

• ChemBase ID: 144408
• Molecular Formular: C3H4IN3
• Molecular Mass: 208.98843
• Monoisotopic Mass: 208.94499514
• SMILES: c1c(c(n[nH]1)N)I
• Canonical SMILES: Ic1c[nH]nc1N
• InChI: InChI=1S/C3H4IN3/c4-2-1-6-7-3(2)5/h1H,(H3,5,6,7)
• InChIKey: CPVCVVMJPIOKMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1H-pyrazol-3-amine
• IUPAC Traditional name: 4-iodo-1H-pyrazol-3-amine
• Synonyms: 4-Iodo-3-aminopyrazole; 4-Iodo-1H-pyrazol-3-amine; 3-Amino-4-iodo-1H-pyrazole

Database IDs

• CAS Number: 81542-51-0
• MDL Number: MFCD12022325
• PubChem SID: 162238623
• PubChem CID: 12831626

CALCULATED PROPERTIES

• Acid pKa: 15.1865425
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9693075
• LogD (pH = 7.4): 0.97187304
• Log P: 0.9719059
• Molar Refractivity: 38.1218 cm^3
• Polarizability: 13.73454 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-149 °C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C3H4IN3

DETAILS

Sigma Aldrich - 731447

包装
500 mg in glass bottle