5-cyclopropyl-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 30597
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(noc(c1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1noc(c1)C1CC1
• InChI: InChI=1S/C7H7NO3/c9-7(10)5-3-6(11-8-5)4-1-2-4/h3-4H,1-2H2,(H,9,10)
• InChIKey: OWMVXHFZCCPOTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-cyclopropyl-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-cyclopropylisoxazole-3-carboxylic acid; 5-Cyclopropyl-isoxazole-3-carboxylic acid; 5-Cyclopropylisoxazole-3-carboxylic acid; 5-环丙基异噁唑-3-羧酸

Database IDs

• CAS Number: 110256-15-0
• MDL Number: MFCD05668325
• PubChem SID: 24883353; 160993904
• PubChem CID: 1092113

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.913997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.58765256
• LogD (pH = 7.4): -2.2017488
• Log P: 1.0045551
• Molar Refractivity: 36.7273 cm^3
• Polarizability: 13.514935 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 96-100 °C(lit.); 97 - 99°C
• Partition Coefficient: 0.701
• Hydrophobicity(logP): 1.06

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• 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%; 95+%
• Empirical Formula (Hill Notation): C7H7NO3

DETAILS

Sigma Aldrich - 644803

Packaging
1, 5 g in glass bottle