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

• ChemBase ID: 268697
• Molecular Formular: C9H11Cl2N3S
• Molecular Mass: 264.17474
• Monoisotopic Mass: 263.00507373
• SMILES: n1c(csc1CN)c1ccncc1.Cl.Cl
• Canonical SMILES: NCc1scc(n1)c1ccncc1.Cl.Cl
• InChI: InChI=1S/C9H9N3S.2ClH/c10-5-9-12-8(6-13-9)7-1-3-11-4-2-7;;/h1-4,6H,5,10H2;2*1H
• InChIKey: GYFCYDWRFJBIIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622186
• PubChem SID: 164324607
• PubChem CID: 47003395

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6812645
• LogD (pH = 7.4): 0.021773674
• Log P: 0.6463767
• Molar Refractivity: 51.6741 cm^3
• Polarizability: 21.527117 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.126

Product Information

• Purity: 95%