2-(3-chloropropyl)-5-methyl-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 259442
• Molecular Formular: C8H10ClNO3
• Molecular Mass: 203.6229
• Monoisotopic Mass: 203.03492087
• SMILES: c1(nc(oc1C)CCCCl)C(=O)O
• Canonical SMILES: ClCCCc1oc(c(n1)C(=O)O)C
• InChI: InChI=1S/C8H10ClNO3/c1-5-7(8(11)12)10-6(13-5)3-2-4-9/h2-4H2,1H3,(H,11,12)
• InChIKey: DOOBOEBOBYMJNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloropropyl)-5-methyl-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 2-(3-chloropropyl)-5-methyl-1,3-oxazole-4-carboxylic acid
• Synonyms: 2-(3-chloropropyl)-5-methyl-1,3-oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09040650
• PubChem SID: 164315352
• PubChem CID: 16228712

CALCULATED PROPERTIES

• Acid pKa: 3.7641888
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3927968
• LogD (pH = 7.4): -1.9343476
• Log P: 1.3442142
• Molar Refractivity: 47.4496 cm^3
• Polarizability: 17.872768 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.404

Product Information

• Purity: 95%