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4-(Aminomethyl)benzimidamide Dihydrochloride

4-(Aminomethyl)benzimidamide Dihydrochloride - CAS 217313-79-6

Catalog:	BB017111
Product Name:	4-(Aminomethyl)benzimidamide Dihydrochloride
CAS:	217313-79-6
Synonyms:	4-(aminomethyl)benzenecarboximidamide;dihydrochloride; 4-(aminomethyl)benzenecarboximidamide;dihydrochloride

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Computed Properties

IUPAC Name:	4-(aminomethyl)benzenecarboximidamide;dihydrochloride
Description:	4-(Aminomethyl)benzimidamide Dihydrochloride (CAS# 217313-79-6) is a small molecule CXCR4 antagonist.
Molecular Weight:	222.11
Molecular Formula:	C8H13Cl2N3
Canonical SMILES:	C1=CC(=CC=C1CN)C(=N)N.Cl.Cl
InChI:	InChI=1S/C8H11N3.2ClH/c9-5-6-1-3-7(4-2-6)8(10)11;;/h1-4H,5,9H2,(H3,10,11);2*1H
InChI Key:	VZQHJODNUJKHBM-UHFFFAOYSA-N
Boiling Point:	283.8 °C at 760 mmHg
Appearance:	Solid
LogP:	3.53370

Publication Number	Title	Priority Date
WO-2021032933-A1	Enzyme inhibitors	20190821
WO-2020198062-A1	Pharmaceutical compounds for the treatment of complement mediated disorders	20190322
AU-2018311976-A1	Inhibitors of Plasma Kallikrein and uses thereof	20170804
CA-3070717-A1	Inhibitors of plasma kallikrein and uses thereof	20170804
EP-3661922-A1	Inhibitors of plasma kallikrein and uses thereof	20170804

PMID	Publication Date	Title	Journal
17958344	20071115	Discovery of small molecule CXCR4 antagonists	Journal of medicinal chemistry

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Related Functional Groups

Nitrogen Compounds

[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[51355-91-0]
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]
1-(Chloromethyl)-3-nitro-1H-pyrazole
[1281984-38-0]
1-Cyclopentyl-3,5-dinitro-1H-pyrazole
[1243387-55-4]
1-Cyclopropoxy-3-nitro-5-(trifluoromethyl)benzene
[55877-31-1]
1-Benzofuran-3-carbonitrile

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	136
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	3
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	221.0486528
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	5
Isotope Atom Count:	0
Monoisotopic Mass:	221.0486528
Rotatable Bond Count:	2
Topological Polar Surface Area:	75.9
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0