6-methyl-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid

• ChemBase ID: 802990
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c1cc2c(cc1C)CCC(O2)C(=O)O
• Canonical SMILES: OC(=O)C1CCc2c(O1)ccc(c2)C
• InChI: InChI=1S/C11H12O3/c1-7-2-4-9-8(6-7)3-5-10(14-9)11(12)13/h2,4,6,10H,3,5H2,1H3,(H,12,13)
• InChIKey: PXDGCYQSRSOBOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• IUPAC Traditional name: 6-methyl-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• Synonyms: 6-METHYL-3,4-DIHYDRO-2H-1-BENZOPYRAN-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.7953663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79672164
• LogD (pH = 7.4): -0.7611117
• Log P: 2.5033927
• Molar Refractivity: 51.3029 cm^3
• Polarizability: 19.926994 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%