2-(1,3-benzoxazol-2-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 36153
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(C2C(C2)C(=O)O)nc2c(o1)cccc2
• Canonical SMILES: OC(=O)C1CC1c1nc2c(o1)cccc2
• InChI: InChI=1S/C11H9NO3/c13-11(14)7-5-6(7)10-12-8-3-1-2-4-9(8)15-10/h1-4,6-7H,5H2,(H,13,14)
• InChIKey: ZZTHDEKCVGNAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzoxazol-2-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(1,3-benzoxazol-2-yl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(1,3-Benzoxazol-2-yl)cyclopropanecarboxylic acid

Database IDs

• MDL Number: MFCD12027505
• PubChem SID: 160999460
• PubChem CID: 25219890

CALCULATED PROPERTIES

• Acid pKa: 4.4224787
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33457437
• LogD (pH = 7.4): -1.4251144
• Log P: 1.4454709
• Molar Refractivity: 50.8029 cm^3
• Polarizability: 20.978695 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false