4-(chloromethyl)-5-cyclopropyl-1,3-oxazole

• ChemBase ID: 246377
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: c1(c(nco1)CCl)C1CC1
• Canonical SMILES: ClCc1ncoc1C1CC1
• InChI: InChI=1S/C7H8ClNO/c8-3-6-7(5-1-2-5)10-4-9-6/h4-5H,1-3H2
• InChIKey: JBTLCPQMWCOCBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-5-cyclopropyl-1,3-oxazole
• IUPAC Traditional name: 4-(chloromethyl)-5-cyclopropyl-1,3-oxazole
• Synonyms: 4-(chloromethyl)-5-cyclopropyl-1,3-oxazole

Database IDs

• MDL Number: MFCD21809117
• PubChem SID: 164302287
• PubChem CID: 71683236

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2071779
• LogD (pH = 7.4): 1.2071818
• Log P: 1.2071818
• Molar Refractivity: 38.4552 cm^3
• Polarizability: 14.75274 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.046

Product Information

• Purity: 95%