methyl 4-amino-2-(morpholin-4-yl)-1,3-thiazole-5-carboxylate

• ChemBase ID: 41793
• Molecular Formular: C9H13N3O3S
• Molecular Mass: 243.28282
• Monoisotopic Mass: 243.06776229
• SMILES: n1c(sc(c1N)C(=O)OC)N1CCOCC1
• Canonical SMILES: COC(=O)c1sc(nc1N)N1CCOCC1
• InChI: InChI=1S/C9H13N3O3S/c1-14-8(13)6-7(10)11-9(16-6)12-2-4-15-5-3-12/h2-5,10H2,1H3
• InChIKey: XRMLHYZIBUGVNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-2-(morpholin-4-yl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 4-amino-2-(morpholin-4-yl)-1,3-thiazole-5-carboxylate
• Synonyms: Methyl 4-amino-2-morpholino-1,3-thiazole-5-carboxylate; methyl 4-amino-2-(morpholin-4-yl)-1,3-thiazole-5-carboxylate

Database IDs

• CAS Number: 99967-78-9
• MDL Number: MFCD00139418
• PubChem SID: 162046556
• PubChem CID: 2764112

CALCULATED PROPERTIES

• Acid pKa: 16.61434
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7572681
• LogD (pH = 7.4): 1.7572799
• Log P: 1.75728
• Molar Refractivity: 61.0661 cm^3
• Polarizability: 22.3039 Å^3
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C; 157 - 159 °C; 157-159°C
• Hydrophobicity(logP): 1.453

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%