4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 117763
• Molecular Formular: C11H19N3S
• Molecular Mass: 225.35366
• Monoisotopic Mass: 225.12996862
• SMILES: n1c(scc1CN1CC(CC(C1)C)C)N
• Canonical SMILES: CC1CC(C)CN(C1)Cc1csc(n1)N
• InChI: InChI=1S/C11H19N3S/c1-8-3-9(2)5-14(4-8)6-10-7-15-11(12)13-10/h7-9H,3-6H2,1-2H3,(H2,12,13)
• InChIKey: WUDMQZVMBPZAHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine
• Synonyms: 4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine dihydrochloride; 4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD08729213
• PubChem SID: 162106902
• PubChem CID: 16227645

CALCULATED PROPERTIES

• Acid pKa: 16.67378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5005276
• LogD (pH = 7.4): 1.2721117
• Log P: 2.090543
• Molar Refractivity: 64.5458 cm^3
• Polarizability: 24.76026 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.867
• Hydrophobicity(logP): 2.294

Product Information

• Purity: 95%; 95+%
• Salt Data: 2 HCl