1-[(2-amino-1,3-thiazol-4-yl)methyl]piperidin-4-ol

• ChemBase ID: 117762
• Molecular Formular: C9H15N3OS
• Molecular Mass: 213.2999
• Monoisotopic Mass: 213.09358312
• SMILES: n1c(scc1CN1CCC(CC1)O)N
• Canonical SMILES: OC1CCN(CC1)Cc1csc(n1)N
• InChI: InChI=1S/C9H15N3OS/c10-9-11-7(6-14-9)5-12-3-1-8(13)2-4-12/h6,8,13H,1-5H2,(H2,10,11)
• InChIKey: RAGSCEFOIINLAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-amino-1,3-thiazol-4-yl)methyl]piperidin-4-ol
• IUPAC Traditional name: 1-[(2-amino-1,3-thiazol-4-yl)methyl]piperidin-4-ol
• Synonyms: 1-[(2-amino-1,3-thiazol-4-yl)methyl]piperidin-4-ol dihydrochloride

Database IDs

• PubChem SID: 162107196
• PubChem CID: 49657896

CALCULATED PROPERTIES

• Acid pKa: 15.165562
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6916131
• LogD (pH = 7.4): -0.32064363
• Log P: -0.1717091
• Molar Refractivity: 57.1849 cm^3
• Polarizability: 21.731472 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.136

Product Information

• Purity: 95+%
• Salt Data: 2 HCl