5-[2-(morpholin-4-yl)ethyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 17700
• Molecular Formular: C8H14N4OS
• Molecular Mass: 214.28796
• Monoisotopic Mass: 214.08883209
• SMILES: c1(CCN2CCOCC2)nnc(s1)N
• Canonical SMILES: Nc1nnc(s1)CCN1CCOCC1
• InChI: InChI=1S/C8H14N4OS/c9-8-11-10-7(14-8)1-2-12-3-5-13-6-4-12/h1-6H2,(H2,9,11)
• InChIKey: WPQPFGMASYMLNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(morpholin-4-yl)ethyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[2-(morpholin-4-yl)ethyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[2-(4-morpholinyl)ethyl]-1,3,4-thiadiazol-2-amine; 5-(2-Morpholin-4-yl-ethyl)-[1,3,4]thiadiazol-2-ylamine

Database IDs

• CAS Number: 14068-83-8
• MDL Number: MFCD07022160
• PubChem SID: 160981007
• PubChem CID: 3164058

CALCULATED PROPERTIES

• Acid pKa: 14.974752
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1194814
• LogD (pH = 7.4): -0.38832968
• Log P: -0.36330855
• Molar Refractivity: 57.2065 cm^3
• Polarizability: 20.90607 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.782

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%