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

• ChemBase ID: 234531
• Molecular Formular: C12H18ClN3S
• Molecular Mass: 271.80942
• Monoisotopic Mass: 271.09099627
• SMILES: c1(c(n(c(c1)C)CCC)C)c1nc(sc1)N.Cl
• Canonical SMILES: CCCn1c(C)cc(c1C)c1csc(n1)N.Cl
• InChI: InChI=1S/C12H17N3S.ClH/c1-4-5-15-8(2)6-10(9(15)3)11-7-16-12(13)14-11;/h6-7H,4-5H2,1-3H3,(H2,13,14);1H
• InChIKey: ZOLBKOGTMIRWAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07287964
• PubChem SID: 164290441
• PubChem CID: 9551948

CALCULATED PROPERTIES

• Acid pKa: 16.669792
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0887783
• LogD (pH = 7.4): 3.1022766
• Log P: 3.1024516
• Molar Refractivity: 69.4318 cm^3
• Polarizability: 26.862957 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.203

Product Information

• Purity: 95%
• Salt Data: HCl