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

• ChemBase ID: 241370
• Molecular Formular: C14H22ClN3S
• Molecular Mass: 299.86258
• Monoisotopic Mass: 299.1222964
• SMILES: c1(c(n(c(c1)C)CCC(C)C)C)c1nc(sc1)N.Cl
• Canonical SMILES: CC(CCn1c(C)cc(c1C)c1csc(n1)N)C.Cl
• InChI: InChI=1S/C14H21N3S.ClH/c1-9(2)5-6-17-10(3)7-12(11(17)4)13-8-18-14(15)16-13;/h7-9H,5-6H2,1-4H3,(H2,15,16);1H
• InChIKey: KWVYPJRHUJPWTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07290044
• PubChem SID: 164297280
• PubChem CID: 9551910

CALCULATED PROPERTIES

• Acid pKa: 16.669792
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.820366
• LogD (pH = 7.4): 3.8338642
• Log P: 3.8340392
• Molar Refractivity: 78.5814 cm^3
• Polarizability: 30.55204 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.131

Product Information

• Purity: 95%
• Salt Data: HCl