methyl 8-methyl-2H-chromene-5-carboxylate

• ChemBase ID: 281853
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: c12c(C(=O)OC)ccc(c1OCC=C2)C
• Canonical SMILES: COC(=O)c1ccc(c2c1C=CCO2)C
• InChI: InChI=1S/C12H12O3/c1-8-5-6-10(12(13)14-2)9-4-3-7-15-11(8)9/h3-6H,7H2,1-2H3
• InChIKey: CQANYVYPWVZLIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-methyl-2H-chromene-5-carboxylate
• IUPAC Traditional name: methyl 8-methyl-2H-chromene-5-carboxylate
• Synonyms: methyl 8-methyl-2H-chromene-5-carboxylate

Database IDs

• MDL Number: MFCD15209731
• PubChem SID: 180667384
• PubChem CID: 47003511

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.693616
• LogD (pH = 7.4): 2.693616
• Log P: 2.693616
• Molar Refractivity: 58.4609 cm^3
• Polarizability: 21.818245 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.224

Product Information

• Purity: 95%