Anidulafungin Impurity 3 - CAS 158938-08-0

Name: Anidulafungin Impurity 3
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB011475
Product Name:	Anidulafungin Impurity 3
CAS:	158938-08-0
Synonyms:	4-[4-(4-pentoxyphenyl)phenyl]benzoic acid; 4-[4-(4-pentoxyphenyl)phenyl]benzoic acid

Technical Data

IUPAC Name:	4-[4-(4-pentoxyphenyl)phenyl]benzoic acid
Description:	Anidulafungin Impurity 3 is an impurity of Anidulafungin, a new echinocandin antifungal agent with indications for use in esophageal candidiasis and candidemia.
Molecular Weight:	360.45
Molecular Formula:	C24H24O3
Canonical SMILES:	CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)O
InChI:	InChI=1S/C24H24O3/c1-2-3-4-17-27-23-15-13-21(14-16-23)19-7-5-18(6-8-19)20-9-11-22(12-10-20)24(25)26/h5-16H,2-4,17H2,1H3,(H,25,26)
InChI Key:	APIUMVXKBCYBSC-UHFFFAOYSA-N
Boiling Point:	557.9±43.0 °C at 760 mmHg
Purity:	≥95%
Density:	1.1±0.1 g/cm3
Storage:	Store at -20°C
LogP:	6.28780

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
EP-3230304-A1	Method for acylating a cyclic peptide	20141211
US-2017327540-A1	Method for acylating a cyclic peptide	20141211
WO-2016091746-A1	Method for acylating a cyclic peptide	20141211
US-10954272-B2	Method for acylating a cyclic peptide	20141211
EP-3464319-A2	Intermediates and processes to prepare anidulafungin	20141007

Complexity:	425
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	360.17254462
Formal Charge:	0
Heavy Atom Count:	27
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	360.17254462
Rotatable Bond Count:	8
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	7.4