4-(5-chlorothiophen-2-yl)-1H-imidazol-2-amine; sulfuric acid

• ChemBase ID: 244401
• Molecular Formular: C7H8ClN3O4S2
• Molecular Mass: 297.73912
• Monoisotopic Mass: 296.96447543
• SMILES: c1(nc([nH]c1)N)c1sc(cc1)Cl.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.Clc1ccc(s1)c1c[nH]c(n1)N
• InChI: InChI=1S/C7H6ClN3S.H2O4S/c8-6-2-1-5(12-6)4-3-10-7(9)11-4;1-5(2,3)4/h1-3H,(H3,9,10,11);(H2,1,2,3,4)
• InChIKey: MOSOKXORRBDSRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chlorothiophen-2-yl)-1H-imidazol-2-amine; sulfuric acid
• IUPAC Traditional name: 4-(5-chlorothiophen-2-yl)-1H-imidazol-2-amine; sulfuric acid
• Synonyms: 4-(5-chlorothiophen-2-yl)-1H-imidazol-2-amine; sulfuric acid

Database IDs

• MDL Number: MFCD22628519
• PubChem SID: 164300311
• PubChem CID: 71757494

CALCULATED PROPERTIES

• Acid pKa: 13.305875
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7907819
• LogD (pH = 7.4): 1.614589
• Log P: 2.2903643
• Molar Refractivity: 48.8053 cm^3
• Polarizability: 19.833857 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.362

Product Information

• Purity: 95%