4-(1,2,5-trimethyl-1H-pyrrol-3-yl)-1,3-thiazol-2-amine hydrochloride

• ChemBase ID: 239039
• Molecular Formular: C10H14ClN3S
• Molecular Mass: 243.75626
• Monoisotopic Mass: 243.05969614
• SMILES: c1(c(n(c(c1)C)C)C)c1nc(sc1)N.Cl
• Canonical SMILES: Nc1scc(n1)c1cc(n(c1C)C)C.Cl
• InChI: InChI=1S/C10H13N3S.ClH/c1-6-4-8(7(2)13(6)3)9-5-14-10(11)12-9;/h4-5H,1-3H3,(H2,11,12);1H
• InChIKey: ZCAYZEUTCVWVMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,5-trimethyl-1H-pyrrol-3-yl)-1,3-thiazol-2-amine hydrochloride
• IUPAC Traditional name: 4-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-2-amine hydrochloride
• Synonyms: 4-(1,2,5-trimethyl-1H-pyrrol-3-yl)-1,3-thiazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD07329984
• PubChem SID: 164294949
• PubChem CID: 43810426

CALCULATED PROPERTIES

• Acid pKa: 16.669857
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2094462
• LogD (pH = 7.4): 2.2229462
• Log P: 2.2231212
• Molar Refractivity: 60.1592 cm^3
• Polarizability: 23.17555 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277 - 279°C
• Hydrophobicity(logP): 2.145

Product Information

• Purity: 95%
• Salt Data: HCl