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

• ChemBase ID: 33770
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: c1(c(c(on1)C)CN1CCCC1)C(=O)O
• Canonical SMILES: Cc1onc(c1CN1CCCC1)C(=O)O
• InChI: InChI=1S/C10H14N2O3/c1-7-8(6-12-4-2-3-5-12)9(10(13)14)11-15-7/h2-6H2,1H3,(H,13,14)
• InChIKey: ITGPIAXTRPSCJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-methyl-4-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxylic acid; 5-Methyl-4-(pyrrolidin-1-ylmethyl)isoxazole-3-carboxylic acid

Database IDs

• CAS Number: 893750-02-2
• MDL Number: MFCD06804403
• PubChem SID: 160997077
• PubChem CID: 16481067

CALCULATED PROPERTIES

• Acid pKa: 3.5099032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8007619
• LogD (pH = 7.4): -1.8275176
• Log P: -1.7991298
• Molar Refractivity: 55.6176 cm^3
• Polarizability: 20.493114 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.536

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%