(2Z)-3-amino-2-[2-(morpholin-4-yl)acetyl]but-2-enenitrile

• ChemBase ID: 229891
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: C(=C(\N)/C)(\C(=O)CN1CCOCC1)/C#N
• Canonical SMILES: N#C/C(=C(/N)\C)/C(=O)CN1CCOCC1
• InChI: InChI=1S/C10H15N3O2/c1-8(12)9(6-11)10(14)7-13-2-4-15-5-3-13/h2-5,7,12H2,1H3/b9-8-
• InChIKey: WXBLUGOSYMYPBB-HJWRWDBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-amino-2-[2-(morpholin-4-yl)acetyl]but-2-enenitrile
• IUPAC Traditional name: (2Z)-3-amino-2-[2-(morpholin-4-yl)acetyl]but-2-enenitrile
• Synonyms: 3-Amino-2-(2-morpholin-4-yl-acetyl)-but-2-enenitrile

Database IDs

• MDL Number: MFCD02360459
• PubChem SID: 164285801
• PubChem CID: 5927227

CALCULATED PROPERTIES

• Acid pKa: 18.138193
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8386576
• LogD (pH = 7.4): -0.8082266
• Log P: -0.80782455
• Molar Refractivity: 57.8539 cm^3
• Polarizability: 21.477768 Å^3
• Polar Surface Area: 79.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%