methyl 4-amino-3,4-dihydro-2H-1-benzopyran-6-carboxylate

• ChemBase ID: 806715
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C1COc2ccc(cc2C1N)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)C(N)CCO2
• InChI: InChI=1S/C11H13NO3/c1-14-11(13)7-2-3-10-8(6-7)9(12)4-5-15-10/h2-3,6,9H,4-5,12H2,1H3
• InChIKey: IOBRXIWDOUNCAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-3,4-dihydro-2H-1-benzopyran-6-carboxylate
• IUPAC Traditional name: methyl 4-amino-3,4-dihydro-2H-1-benzopyran-6-carboxylate
• Synonyms: METHYL 4-AMINOCHROMANE-6-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9948195
• LogD (pH = 7.4): -0.6394626
• Log P: 0.8930218
• Molar Refractivity: 55.5865 cm^3
• Polarizability: 21.748745 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%