4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzoic acid

Base Information

• Chemical Name: 4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzoic acid
• CAS No.: 72570-70-8
• Molecular Formula: C13H19 N O4
• Molecular Weight: 253.29
• UNII: AS7314B2NH
• ChEMBL ID: CHEMBL769
• DSSTox Substance ID: DTXSID70501817
• Wikidata: Q27274098
• Mol file: 72570-70-8.mol

Synonyms:72570-70-8;Bisoprolol (m3);4-(2-HYDROXY-3-ISOPROPYLAMINOPROPOXY)BENZOIC ACID;4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzoic acid;Des(isopropoxyethyl) bisoprolol acid;UNII-AS7314B2NH;AS7314B2NH;H 112/02;H-112/02;4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoic acid;Benzoic acid,4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-;Benzoic acid, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-;CHEMBL769;DTXSID70501817;4-(2-Hydroxy-3-isopropylaminopropoxy)benzoic Acid (Bisoprolol Metabolite);AKOS030255735;FT-0669695;NS00003532;Q27274098;4-{2-Hydroxy-3-[(propan-2-yl)amino]propoxy}benzoic acid;4-(2-HYDROXY-3-ISOPROPYL-AMINOPROPOXY)BENZOIC ACID (<5%);4-(2-Hydroxy-3-isopropylaminopropoxy)benzoic acid(bisoprolol metabolite);Bisoprolol metabolite M3 4-(2-Hydroxy-3-isopropylaminopropoxy)benzoic acid

Chemical Property of 4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzoic acid

Chemical Property:

• Melting Point: 253-255?C
• PSA: 78.79000
• LogP: 1.51340
• Storage Temp.: Refrigerator, Under Inert Atmosphere
• Solubility.: Aqueous Acid (Slightly)
• XLogP3: -1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 253.13140809
• Heavy Atom Count: 18
• Complexity: 249

Purity/Quality:

> 95% ^*data from raw suppliers

4-(2-Hydroxy-3-isopropylaminopropoxy)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)NCC(COC1=CC=C(C=C1)C(=O)O)O
• Uses: Bisoprolol impurity. The major metabolite of Bisoprolol. The major metabolite of Bisoprolol (B510500).