5-cyclopropyl-1,2-oxazole-4-carboxylic acid

• ChemBase ID: 142201
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1c(c(on1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1cnoc1C1CC1
• InChI: InChI=1S/C7H7NO3/c9-7(10)5-3-8-11-6(5)4-1-2-4/h3-4H,1-2H2,(H,9,10)
• InChIKey: KIJMAOMSRMPYIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-cyclopropyl-1,2-oxazole-4-carboxylic acid
• Synonyms: 5-Cyclopropylisoxazole-4-carboxylic acid; 5-cyclopropyl-1,2-oxazole-4-carboxylic acid; 5-环丙基异噁唑-4-羧酸

Database IDs

• CAS Number: 124845-04-1
• MDL Number: MFCD06798100
• PubChem SID: 24883354; 162236431
• PubChem CID: 14819892

CALCULATED PROPERTIES

• Acid pKa: 4.1670713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7312243
• LogD (pH = 7.4): -2.4369054
• Log P: 0.61870474
• Molar Refractivity: 37.0993 cm^3
• Polarizability: 13.510183 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C; 161-165 °C(lit.)
• Hydrophobicity(logP): -0.04

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H7NO3

DETAILS

Sigma Aldrich - 644838

Packaging
1, 5 g in glass bottle