5-amino-2-(morpholin-4-yl)benzonitrile

• ChemBase ID: 34002
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: c1(c(N2CCOCC2)ccc(c1)N)C#N
• Canonical SMILES: N#Cc1cc(N)ccc1N1CCOCC1
• InChI: InChI=1S/C11H13N3O/c12-8-9-7-10(13)1-2-11(9)14-3-5-15-6-4-14/h1-2,7H,3-6,13H2
• InChIKey: WJUOUHSBDDDFDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(morpholin-4-yl)benzonitrile
• IUPAC Traditional name: 5-amino-2-(morpholin-4-yl)benzonitrile
• Synonyms: 5-Amino-2-morpholin-4-ylbenzonitrile; 5-Amino-2-morpholinobenzonitrile; 5-amino-2-(4-morpholinyl)benzonitrile

Database IDs

• CAS Number: 78252-12-7
• MDL Number: MFCD11053918
• PubChem SID: 160997309
• PubChem CID: 12784727

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86124337
• LogD (pH = 7.4): 0.88958573
• Log P: 0.88995945
• Molar Refractivity: 59.9831 cm^3
• Polarizability: 21.76905 Å^3
• Polar Surface Area: 62.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%