3-methyl-5-(pyrrolidin-2-yl)-1,2-oxazole

• ChemBase ID: 37934
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: c1(onc(c1)C)C1NCCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1
• InChI: InChI=1S/C8H12N2O/c1-6-5-8(11-10-6)7-3-2-4-9-7/h5,7,9H,2-4H2,1H3
• InChIKey: PJMAXCRZQLWZFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(pyrrolidin-2-yl)-1,2-oxazole
• IUPAC Traditional name: 3-methyl-5-(pyrrolidin-2-yl)-1,2-oxazole
• Synonyms: 3-Methyl-5-pyrrolidin-2-ylisoxazole; 3-methyl-5-(2-pyrrolidinyl)isoxazole; 3-Methyl-5-(2-pyrrolidinyl)isoxazole

Database IDs

• CAS Number: 851434-82-7
• MDL Number: MFCD10001571
• PubChem SID: 161001241
• PubChem CID: 15186065

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6389723
• LogD (pH = 7.4): -1.1900806
• Log P: 0.41307586
• Molar Refractivity: 42.4282 cm^3
• Polarizability: 16.237127 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.182

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H12N2O

DETAILS

Sigma Aldrich - CBR00159

Other Notes
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Legal Information
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