5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid

• ChemBase ID: 278295
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(c2c(on1)CCC(C2)C)C(=O)O
• Canonical SMILES: CC1CCc2c(C1)c(no2)C(=O)O
• InChI: InChI=1S/C9H11NO3/c1-5-2-3-7-6(4-5)8(9(11)12)10-13-7/h5H,2-4H2,1H3,(H,11,12)
• InChIKey: JEQXRRWEGDTRIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
• Synonyms: 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD04969898
• PubChem SID: 164334205
• PubChem CID: 3160254

CALCULATED PROPERTIES

• Acid pKa: 3.8945584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2736497
• LogD (pH = 7.4): -1.3318032
• Log P: 1.8845915
• Molar Refractivity: 46.4465 cm^3
• Polarizability: 17.07236 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.978

Product Information

• Purity: 95%