5-bromo-2-(morpholin-4-yl)aniline

• ChemBase ID: 47897
• Molecular Formular: C10H13BrN2O
• Molecular Mass: 257.12702
• Monoisotopic Mass: 256.02112505
• SMILES: c1(N2CCOCC2)c(cc(cc1)Br)N
• Canonical SMILES: Brc1ccc(c(c1)N)N1CCOCC1
• InChI: InChI=1S/C10H13BrN2O/c11-8-1-2-10(9(12)7-8)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2
• InChIKey: JAINJKOIAULFCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(morpholin-4-yl)aniline
• IUPAC Traditional name: 5-bromo-2-(morpholin-4-yl)aniline
• Synonyms: 5-Bromo-2-(4-morpholinyl)aniline; 5-bromo-2-morpholin-4-ylaniline

Database IDs

• CAS Number: 91062-48-5
• MDL Number: MFCD06660760
• PubChem SID: 162052660
• PubChem CID: 4961871

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.800141
• LogD (pH = 7.4): 1.8025846
• Log P: 1.8026159
• Molar Refractivity: 61.8843 cm^3
• Polarizability: 22.752304 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 1.929

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%