(2R)-1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}-1-oxopropan-2-aminium bromide

• ChemBase ID: 185118
• Molecular Formular: C20H18BrNO6
• Molecular Mass: 448.26402
• Monoisotopic Mass: 447.0317493
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H]([NH3+])C)cc2)c1cc2c(OCCO2)cc1.[Br-]
• Canonical SMILES: O=C([C@H]([NH3+])C)Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2.[Br-]
• InChI: InChI=1S/C20H17NO6.BrH/c1-11(21)20(23)27-13-3-4-14-17(9-13)26-10-15(19(14)22)12-2-5-16-18(8-12)25-7-6-24-16;/h2-5,8-11H,6-7,21H2,1H3;1H/t11-;/m1./s1
• InChIKey: CKPOZRCCPKQUCJ-RFVHGSKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}-1-oxopropan-2-aminium bromide
• IUPAC Traditional name: (2R)-1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy}-1-oxopropan-2-aminium bromide

Database IDs

• PubChem SID: 164241028
• PubChem CID: 52993417

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6233717
• LogD (pH = 7.4): 1.9636674
• Log P: 2.1025963
• Molar Refractivity: 106.9764 cm^3
• Polarizability: 37.34498 Å^3
• Polar Surface Area: 98.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Br-
• Classification: Rare Derivatives of Natural Compounds