4-(1H-pyrrol-2-yl)-1,3-thiazol-2-amine

• ChemBase ID: 250053
• Molecular Formular: C7H7N3S
• Molecular Mass: 165.21558
• Monoisotopic Mass: 165.03606824
• SMILES: n1c(c2[nH]ccc2)csc1N
• Canonical SMILES: Nc1scc(n1)c1ccc[nH]1
• InChI: InChI=1S/C7H7N3S/c8-7-10-6(4-11-7)5-2-1-3-9-5/h1-4,9H,(H2,8,10)
• InChIKey: YGOKCJXCDGJCTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrrol-2-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(1H-pyrrol-2-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(1H-pyrrol-2-yl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD04614455
• PubChem SID: 164305963
• PubChem CID: 3995430

CALCULATED PROPERTIES

• Acid pKa: 15.209116
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5131838
• LogD (pH = 7.4): 1.5202329
• Log P: 1.5203235
• Molar Refractivity: 44.8406 cm^3
• Polarizability: 17.878275 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 1.298

Product Information

• Purity: 95%