4-[5-(chloromethyl)-1,3-oxazolidin-2-yl]-N,N-dimethylaniline

• ChemBase ID: 35004
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: C1(NCC(O1)CCl)c1ccc(N(C)C)cc1
• Canonical SMILES: ClCC1CNC(O1)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C12H17ClN2O/c1-15(2)10-5-3-9(4-6-10)12-14-8-11(7-13)16-12/h3-6,11-12,14H,7-8H2,1-2H3
• InChIKey: AGJRWWYVQQFNKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(chloromethyl)-1,3-oxazolidin-2-yl]-N,N-dimethylaniline
• IUPAC Traditional name: 4-[5-(chloromethyl)-1,3-oxazolidin-2-yl]-N,N-dimethylaniline
• Synonyms: N-{4-[5-(Chloromethyl)-1,3-oxazolidin-2-yl]-phenyl}-N,N-dimethylamine; [4-(5-Chloromethyl-oxazolidin-2-yl)-phenyl]-dimethyl-amine

Database IDs

• CAS Number: 17996-49-5
• MDL Number: MFCD00225538
• PubChem SID: 160998311
• PubChem CID: 595212

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22087333
• LogD (pH = 7.4): 1.9604621
• Log P: 2.471273
• Molar Refractivity: 66.5602 cm^3
• Polarizability: 25.816513 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 2.216

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%