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

• ChemBase ID: 244461
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: c1(oc(nc1)CCl)C1CC1
• Canonical SMILES: ClCc1ncc(o1)C1CC1
• InChI: InChI=1S/C7H8ClNO/c8-3-7-9-4-6(10-7)5-1-2-5/h4-5H,1-3H2
• InChIKey: AGEWMMYBZYLLLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-cyclopropyl-1,3-oxazole
• IUPAC Traditional name: 2-(chloromethyl)-5-cyclopropyl-1,3-oxazole
• Synonyms: 2-(chloromethyl)-5-cyclopropyl-1,3-oxazole

Database IDs

• MDL Number: MFCD12403810
• PubChem SID: 164300371
• PubChem CID: 64988962

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1988727
• LogD (pH = 7.4): 1.1988764
• Log P: 1.1988764
• Molar Refractivity: 38.3044 cm^3
• Polarizability: 14.753826 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.096

Product Information

• Purity: 95%