Methyl 2-[3-(2-chloroethyl)ureido]benzoate - CAS 77093-92-6

Name: Methyl 2-[3-(2-chloroethyl)ureido]benzoate
Brand: BOC Sciences
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Catalog:	BB035798
Product Name:	Methyl 2-[3-(2-chloroethyl)ureido]benzoate
CAS:	77093-92-6
Synonyms:	methyl 2-(2-chloroethylcarbamoylamino)benzoate

Technical Data

Patents

Computed Properties

IUPAC Name:	methyl 2-(2-chloroethylcarbamoylamino)benzoate
Description:	Methyl 2-[3-(2-chloroethyl)ureido]benzoate (CAS# 77093-92-6) is a useful research chemical.
Molecular Weight:	256.69
Molecular Formula:	C11H13ClN2O3
Canonical SMILES:	COC(=O)C1=CC=CC=C1NC(=O)NCCCl
InChI:	InChI=1S/C11H13ClN2O3/c1-17-10(15)8-4-2-3-5-9(8)14-11(16)13-7-6-12/h2-5H,6-7H2,1H3,(H2,13,14,16)
InChI Key:	NUKAPQXOPXRWBX-UHFFFAOYSA-N
Boiling Point:	372.3 °C at 760 mmHg
Density:	1.302 g/cm³
MDL:	MFCD00209597
LogP:	2.29740

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Related Functional Groups

Carbonyl Compounds

[1427004-19-0]C34H39N3O10
DBCO-PEG4-NHS ester
[17746-05-3]C11H21ClO
Undecanoyl chloride
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[55441-25-3]C8H7N3O
1-(2-Cyanophenyl)urea
[70912-52-6]C10H13NO4
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-
[91552-11-3]C10H9ClO2
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid

Publication Number	Title	Priority Date
AU-731187-B2	Diarylalkyl cyclic diamine derivatives as chemokine receptor antagonists	19960520
EP-0914319-B1	Diarylalkyl cyclic diamine derivatives as chemokine receptor antagonists	19960520
JP-2002503210-A	Diarylalkyl cyclic diamine derivatives and their use as therapeutics	19960520
JP-4176148-B2	Diarylalkyl cyclic diamine derivatives and their use as therapeutics	19960520
KR-100487692-B1	Diarylalkylcyclic Diamine Derivatives as Chemokine Receptor Antagonists and Pharmaceutical Compositions Containing them	19960520

Complexity:	273
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	256.06147
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	256.06147
Rotatable Bond Count:	5
Topological Polar Surface Area:	67.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1