4-{2-amino-5-[4-amino-3-(3-carboxypropoxy)phenyl]phenoxy}butanoic acid dihydrochloride

• ChemBase ID: 104901
• Molecular Formular: C20H26Cl2N2O6
• Molecular Mass: 461.33624
• Monoisotopic Mass: 460.11679192
• SMILES: Cl.Cl.Nc1ccc(cc1OCCCC(=O)O)c1cc(OCCCC(=O)O)c(N)cc1
• Canonical SMILES: OC(=O)CCCOc1cc(ccc1N)c1ccc(c(c1)OCCCC(=O)O)N.Cl.Cl
• InChI: InChI=1S/C20H24N2O6.2ClH/c21-15-7-5-13(11-17(15)27-9-1-3-19(23)24)14-6-8-16(22)18(12-14)28-10-2-4-20(25)26;;/h5-8,11-12H,1-4,9-10,21-22H2,(H,23,24)(H,25,26);2*1H
• InChIKey: BABQSVIBQAEEQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-amino-5-[4-amino-3-(3-carboxypropoxy)phenyl]phenoxy}butanoic acid dihydrochloride
• IUPAC Traditional name: 4-{2-amino-5-[4-amino-3-(3-carboxypropoxy)phenyl]phenoxy}butanoic acid dihydrochloride
• Synonyms: β, β'-[4,4'-Diamino-3,3'-bi-phenylylenedioxy]dibutyric acid; DICARBOXIDINE DIHYDROCHLORIDE

Database IDs

• CAS Number: 56455-90-4
• PubChem SID: 162091811
• PubChem CID: 41881

CALCULATED PROPERTIES

• Acid pKa: 3.134484
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.6769543
• LogD (pH = 7.4): -4.0391636
• Log P: 0.3847546
• Molar Refractivity: 104.599396 cm^3
• Polarizability: 40.671085 Å^3
• Polar Surface Area: 145.1 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: EK7770000

DETAILS

MP Biomedicals - 02157637

Dihydrochloride
Chromogen for detecting N-t-BOC amino acids, peptides and barbiturates by TLC^1 ; alternative to conventional benzidine reagents as a peroxidase substrate.^2

REFERENCES

• Svahn, C.M. and Gyllander, J., J. Chromatogr. , 170 : 292- 294 (1979).
• Paul, K.G., et al., Anal. Biochem. , 124 : 102 (1982).