2-(1,3-benzoxazol-2-yl)cyclohex-1-ene-1-carboxylic acid

• ChemBase ID: 36181
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(nc2c(o1)cccc2)C1=C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1=C(CCCC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C14H13NO3/c16-14(17)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)18-13/h3-4,7-8H,1-2,5-6H2,(H,16,17)
• InChIKey: QNSDGAQSQARHSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027523
• PubChem SID: 160999488
• PubChem CID: 25219908

CALCULATED PROPERTIES

• Acid pKa: 3.4006796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89342743
• LogD (pH = 7.4): -0.4222037
• Log P: 2.9806073
• Molar Refractivity: 65.2411 cm^3
• Polarizability: 26.328543 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