4-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]butan-1-amine dihydrochloride

• ChemBase ID: 269159
• Molecular Formular: C12H17Cl2N3S
• Molecular Mass: 306.25448
• Monoisotopic Mass: 305.05202392
• SMILES: n1c(csc1CCCCN)c1cnccc1.Cl.Cl
• Canonical SMILES: NCCCCc1scc(n1)c1cccnc1.Cl.Cl
• InChI: InChI=1S/C12H15N3S.2ClH/c13-6-2-1-5-12-15-11(9-16-12)10-4-3-7-14-8-10;;/h3-4,7-9H,1-2,5-6,13H2;2*1H
• InChIKey: MSOTVFKMVJQSCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]butan-1-amine dihydrochloride
• IUPAC Traditional name: 4-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]butan-1-amine dihydrochloride
• Synonyms: 4-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]butan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD17167127
• PubChem SID: 164325069
• PubChem CID: 50988424

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4279304
• LogD (pH = 7.4): -0.9876197
• Log P: 1.6166193
• Molar Refractivity: 65.7295 cm^3
• Polarizability: 26.98105 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.373

Product Information

• Purity: 95%