N-(4,5-dihydro-1,3-thiazol-2-yl)pyridin-3-amine dihydrochloride

• ChemBase ID: 270173
• Molecular Formular: C8H11Cl2N3S
• Molecular Mass: 252.16404
• Monoisotopic Mass: 251.00507373
• SMILES: C1(=NCCS1)Nc1cnccc1.Cl.Cl
• Canonical SMILES: c1ccc(cn1)NC1=NCCS1.Cl.Cl
• InChI: InChI=1S/C8H9N3S.2ClH/c1-2-7(6-9-3-1)11-8-10-4-5-12-8;;/h1-3,6H,4-5H2,(H,10,11);2*1H
• InChIKey: GQLFJYOBEHNMIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,5-dihydro-1,3-thiazol-2-yl)pyridin-3-amine dihydrochloride
• IUPAC Traditional name: N-(4,5-dihydro-1,3-thiazol-2-yl)pyridin-3-amine dihydrochloride
• Synonyms: N-(4,5-dihydro-1,3-thiazol-2-yl)pyridin-3-amine dihydrochloride

Database IDs

• MDL Number: MFCD17167225
• PubChem SID: 164326083
• PubChem CID: 50988274

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94097555
• LogD (pH = 7.4): 1.1684852
• Log P: 1.1723316
• Molar Refractivity: 51.8714 cm^3
• Polarizability: 19.174063 Å^3
• Polar Surface Area: 37.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): -1.454

Product Information

• Purity: 95%