4-(methoxymethyl)-1,3-thiazol-2-amine

• ChemBase ID: 117527
• Molecular Formular: C5H8N2OS
• Molecular Mass: 144.19482
• Monoisotopic Mass: 144.03573389
• SMILES: n1c(scc1COC)N
• Canonical SMILES: COCc1csc(n1)N
• InChI: InChI=1S/C5H8N2OS/c1-8-2-4-3-9-5(6)7-4/h3H,2H2,1H3,(H2,6,7)
• InChIKey: YLYDMVVGZJUBDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methoxymethyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(methoxymethyl)-1,3-thiazol-2-amine
• Synonyms: 4-(methoxymethyl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 640768-40-7
• MDL Number: MFCD11166443
• PubChem SID: 162102654
• PubChem CID: 23092527

CALCULATED PROPERTIES

• Acid pKa: 16.623178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42702714
• LogD (pH = 7.4): 0.44438514
• Log P: 0.44461128
• Molar Refractivity: 36.485 cm^3
• Polarizability: 13.671778 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Partition Coefficient: 0.218
• Hydrophobicity(logP): 0.027

Product Information

• Purity: 95%; 95+%