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

• ChemBase ID: 268887
• Molecular Formular: C11H15Cl2N3S
• Molecular Mass: 292.2279
• Monoisotopic Mass: 291.03637386
• SMILES: n1c(csc1CCCN)c1ccncc1.Cl.Cl
• Canonical SMILES: NCCCc1scc(n1)c1ccncc1.Cl.Cl
• InChI: InChI=1S/C11H13N3S.2ClH/c12-5-1-2-11-14-10(8-15-11)9-3-6-13-7-4-9;;/h3-4,6-8H,1-2,5,12H2;2*1H
• InChIKey: DTHKMDIUQBNSIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16817449
• PubChem SID: 164324797
• PubChem CID: 50988422

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.859281
• LogD (pH = 7.4): -1.3237957
• Log P: 1.1720507
• Molar Refractivity: 61.1285 cm^3
• Polarizability: 25.132591 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 264°C
• Hydrophobicity(logP): 0.844

Product Information

• Purity: 95%