3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl (2R)-2,6-diaminohexanoate dihydrobromide

• ChemBase ID: 185127
• Molecular Formular: C22H26Br2N2O5
• Molecular Mass: 558.26024
• Monoisotopic Mass: 556.02084594
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](N)CCCCN)cc2)c1ccc(cc1)OC.Br.Br
• Canonical SMILES: NCCCC[C@H](C(=O)Oc1ccc2c(c1)occ(c2=O)c1ccc(cc1)OC)N.Br.Br
• InChI: InChI=1S/C22H24N2O5.2BrH/c1-27-15-7-5-14(6-8-15)18-13-28-20-12-16(9-10-17(20)21(18)25)29-22(26)19(24)4-2-3-11-23;;/h5-10,12-13,19H,2-4,11,23-24H2,1H3;2*1H/t19-;;/m1../s1
• InChIKey: PEBNZDKNVOLCOU-JQDLGSOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl (2R)-2,6-diaminohexanoate dihydrobromide
• IUPAC Traditional name: 3-(4-methoxyphenyl)-4-oxochromen-7-yl (2R)-2,6-diaminohexanoate dihydrobromide

Database IDs

• PubChem SID: 164241037
• PubChem CID: 52993418

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.258372
• LogD (pH = 7.4): -0.46003857
• Log P: 2.2998917
• Molar Refractivity: 108.5016 cm^3
• Polarizability: 42.631893 Å^3
• Polar Surface Area: 113.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 HBr
• Classification: Rare Genuine Natural Compounds