Arbidol Impurity 7 - CAS 110543-98-1

Name: Arbidol Impurity 7
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB002641
Product Name:	Arbidol Impurity 7
CAS:	110543-98-1
Synonyms:	5-Acetoxy-6-bromo-2-bromomethyl-1-methyl-1H-indole-3-carboxylic acid, ethyl ester

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	ethyl 5-acetyloxy-6-bromo-2-(bromomethyl)-1-methylindole-3-carboxylate
Description:	Arbidol Impurity 7 is an impurity of Arbidol, a medicinal agent for treating viral infections.
Molecular Weight:	433.09
Molecular Formula:	C15H15Br2NO4
Canonical SMILES:	CCOC(=O)C1=C(N(C2=CC(=C(C=C21)OC(=O)C)Br)C)CBr
InChI:	InChI=1S/C15H15Br2NO4/c1-4-21-15(20)14-9-5-13(22-8(2)19)10(17)6-11(9)18(3)12(14)7-16/h5-6H,4,7H2,1-3H3
InChI Key:	MESMQGKAVXOGHJ-UHFFFAOYSA-N
Boiling Point:	529.8 °C at 760 mmHg
Purity:	98 %
Density:	1.67 g/cm³
MDL:	MFCD00407019
LogP:	3.93770

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]C15H22O5S.Na
Sulfophenyl nonanoate sodium salt
[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[1383427-98-2]C7H13ClN2O2
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[253429-30-0]C12H16BrFO3
1-Bromo-2-(2,2-diethoxyethoxy)-4-fluorobenzene
[957292-12-5]C8H10N2O2
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid

GHS Hazard Statement:	H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement:	P264, P280, P305+P351+P338, and P337+P313
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-111533677-A	Method for synthesizing arbidol hydrochloride intermediate	20200513
CN-111269168-A	Preparation method of arbidol intermediate	20200414
US-2014066466-A1	Necroptosis Inhibitors and Methods of Use Therefor	20110311
US-9643977-B2	Necroptosis inhibitors and methods of use therefor	20110311
WO-2012125544-A2	Necroptosis inhibitors and methods of use therefor	20110311

Complexity:	434
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	432.93473
Formal Charge:	0
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	430.93678
Rotatable Bond Count:	6
Topological Polar Surface Area:	57.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.3