4-[2,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride

• ChemBase ID: 239018
• Molecular Formular: C12H16ClN3S
• Molecular Mass: 269.79354
• Monoisotopic Mass: 269.07534621
• SMILES: c1(c(n(c(c1)C)CC=C)C)c1nc(sc1)N.Cl
• Canonical SMILES: C=CCn1c(C)cc(c1C)c1csc(n1)N.Cl
• InChI: InChI=1S/C12H15N3S.ClH/c1-4-5-15-8(2)6-10(9(15)3)11-7-16-12(13)14-11;/h4,6-7H,1,5H2,2-3H3,(H2,13,14);1H
• InChIKey: MCDICNBEEALVGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride
• IUPAC Traditional name: 4-[2,5-dimethyl-1-(prop-2-en-1-yl)pyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride
• Synonyms: 4-(1-allyl-2,5-dimethyl-1H-pyrrol-3-yl)-1,3-thiazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD07284960
• PubChem SID: 164294928
• PubChem CID: 11834400

CALCULATED PROPERTIES

• Acid pKa: 16.669718
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9406996
• LogD (pH = 7.4): 2.954196
• Log P: 2.954371
• Molar Refractivity: 69.3219 cm^3
• Polarizability: 26.706133 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.919

Product Information

• Purity: 95%
• Salt Data: HCl