(2S)-2-{[(4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]carbonyl}pyrrolidin-1-ium bromide

• ChemBase ID: 191272
• Molecular Formular: C20H18BrNO5
• Molecular Mass: 432.26462
• Monoisotopic Mass: 431.03683468
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H]1[NH2+]CCC1)cc2)Oc1ccccc1.[Br-]
• Canonical SMILES: O=C([C@@H]1CCC[NH2+]1)Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1.[Br-]
• InChI: InChI=1S/C20H17NO5.BrH/c22-19-15-9-8-14(26-20(23)16-7-4-10-21-16)11-17(15)24-12-18(19)25-13-5-2-1-3-6-13;/h1-3,5-6,8-9,11-12,16,21H,4,7,10H2;1H/t16-;/m0./s1
• InChIKey: SCYCCVKRTHJODR-NTISSMGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]carbonyl}pyrrolidin-1-ium bromide
• IUPAC Traditional name: (2S)-2-{[(4-oxo-3-phenoxychromen-7-yl)oxy]carbonyl}pyrrolidin-1-ium bromide

Database IDs

• PubChem SID: 164247182
• PubChem CID: 52993712

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5111581
• LogD (pH = 7.4): 2.8307438
• Log P: 2.959974
• Molar Refractivity: 105.4833 cm^3
• Polarizability: 36.57612 Å^3
• Polar Surface Area: 78.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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