4H,5H,6H,7H,8H-cyclohepta[d][1,2]oxazole-3-carboxylic acid

• ChemBase ID: 31592
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(noc2c1CCCCC2)C(=O)O
• Canonical SMILES: OC(=O)c1noc2c1CCCCC2
• InChI: InChI=1S/C9H11NO3/c11-9(12)8-6-4-2-1-3-5-7(6)13-10-8/h1-5H2,(H,11,12)
• InChIKey: IOXIIOUTRNRNQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H,7H,8H-cyclohepta[d][1,2]oxazole-3-carboxylic acid
• IUPAC Traditional name: 4H,5H,6H,7H,8H-cyclohepta[d][1,2]oxazole-3-carboxylic acid
• Synonyms: 5,6,7,8-Tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxylic acid; 4H,5H,6H,7H,8H-cyclohepta[d][1,2]oxazole-3-carboxylic acid

Database IDs

• CAS Number: 33230-32-9
• MDL Number: MFCD04969900
• PubChem SID: 160994899
• PubChem CID: 7017673

CALCULATED PROPERTIES

• Acid pKa: 3.8947923
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43142495
• LogD (pH = 7.4): -1.1741334
• Log P: 2.042141
• Molar Refractivity: 46.4989 cm^3
• Polarizability: 17.072453 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.018

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%