methyl 3-amino-3,4-dihydro-2H-1-benzopyran-7-carboxylate

• ChemBase ID: 802988
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C1(COc2cc(ccc2C1)C(=O)OC)N
• Canonical SMILES: COC(=O)c1ccc2c(c1)OCC(C2)N
• InChI: InChI=1S/C11H13NO3/c1-14-11(13)8-3-2-7-4-9(12)6-15-10(7)5-8/h2-3,5,9H,4,6,12H2,1H3
• InChIKey: FYEXMNAFRWJYNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-3,4-dihydro-2H-1-benzopyran-7-carboxylate
• IUPAC Traditional name: methyl 3-amino-3,4-dihydro-2H-1-benzopyran-7-carboxylate
• Synonyms: METHYL 3-AMINOCHROMANE-7-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8193008
• LogD (pH = 7.4): -0.622562
• Log P: 1.1217233
• Molar Refractivity: 55.4761 cm^3
• Polarizability: 21.677746 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%