3-(morpholine-4-carbonyl)thiophen-2-amine

• ChemBase ID: 26743
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: c1(C(=O)N2CCOCC2)c(scc1)N
• Canonical SMILES: O=C(c1ccsc1N)N1CCOCC1
• InChI: InChI=1S/C9H12N2O2S/c10-8-7(1-6-14-8)9(12)11-2-4-13-5-3-11/h1,6H,2-5,10H2
• InChIKey: IJYQBGKDIWBKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholine-4-carbonyl)thiophen-2-amine
• IUPAC Traditional name: 3-(morpholine-4-carbonyl)thiophen-2-amine
• Synonyms: 3-(morpholin-4-ylcarbonyl)thiophen-2-amine; 3-(Morpholin-4-ylcarbonyl)thien-2-ylamine

Database IDs

• CAS Number: 590357-48-5
• MDL Number: MFCD03946070
• PubChem SID: 160990050
• PubChem CID: 4466315

CALCULATED PROPERTIES

• Acid pKa: 18.995451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.82024974
• LogD (pH = 7.4): 0.82024974
• Log P: 0.82024974
• Molar Refractivity: 54.9704 cm^3
• Polarizability: 20.37135 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false