4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 117750
• Molecular Formular: C10H17N3OS
• Molecular Mass: 227.32648
• Monoisotopic Mass: 227.10923318
• SMILES: n1c(scc1CN1CC(OC(C1)C)C)N
• Canonical SMILES: CC1OC(C)CN(C1)Cc1csc(n1)N
• InChI: InChI=1S/C10H17N3OS/c1-7-3-13(4-8(2)14-7)5-9-6-15-10(11)12-9/h6-8H,3-5H2,1-2H3,(H2,11,12)
• InChIKey: YRCBPPBLHVYLFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-amine
• Synonyms: 4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-amine dihydrochloride; 4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD08729214
• PubChem SID: 162107194
• PubChem CID: 16227646

CALCULATED PROPERTIES

• Acid pKa: 16.67377
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5254855
• LogD (pH = 7.4): 1.1088638
• Log P: 1.1248809
• Molar Refractivity: 61.3727 cm^3
• Polarizability: 23.634483 Å^3
• Polar Surface Area: 51.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Partition Coefficient: 0.667
• Hydrophobicity(logP): 1.014

Product Information

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