4-(morpholin-4-ylmethyl)-1,3-thiazol-2-amine

• ChemBase ID: 18536
• Molecular Formular: C8H13N3OS
• Molecular Mass: 199.27332
• Monoisotopic Mass: 199.07793305
• SMILES: n1c(scc1CN1CCOCC1)N
• Canonical SMILES: Nc1scc(n1)CN1CCOCC1
• InChI: InChI=1S/C8H13N3OS/c9-8-10-7(6-13-8)5-11-1-3-12-4-2-11/h6H,1-5H2,(H2,9,10)
• InChIKey: GSAMTLRIAXVZHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-ylmethyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(morpholin-4-ylmethyl)-1,3-thiazol-2-amine
• Synonyms: 4-(morpholin-4-ylmethyl)-1,3-thiazol-2-amine; 4-Morpholin-4-ylmethyl-thiazol-2-ylamine; 4-(4-Morpholinylmethyl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 3008-61-5; 3008-61-5
• MDL Number: MFCD06340096
• PubChem SID: 160981843
• PubChem CID: 2125344

CALCULATED PROPERTIES

• Acid pKa: 16.67377
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.044079896
• LogD (pH = 7.4): 0.28753895
• Log P: 0.29173085
• Molar Refractivity: 52.5351 cm^3
• Polarizability: 19.970392 Å^3
• Polar Surface Area: 51.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Partition Coefficient: -0.257
• Hydrophobicity(logP): -0.024

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%