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

• ChemBase ID: 256982
• Molecular Formular: C8H9N3S
• Molecular Mass: 179.24216
• Monoisotopic Mass: 179.0517183
• SMILES: c1(nc(sc1)N)c1n(ccc1)C
• Canonical SMILES: Nc1scc(n1)c1cccn1C
• InChI: InChI=1S/C8H9N3S/c1-11-4-2-3-7(11)6-5-12-8(9)10-6/h2-5H,1H3,(H2,9,10)
• InChIKey: OJSPACHFRLZYCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099542
• PubChem SID: 164312892
• PubChem CID: 39869766

CALCULATED PROPERTIES

• Acid pKa: 16.603106
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7369813
• LogD (pH = 7.4): 1.7439106
• Log P: 1.7439996
• Molar Refractivity: 49.7373 cm^3
• Polarizability: 19.639677 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.657

Product Information

• Purity: 95%