Chlorhexidine - CAS 55-56-1

Catalog:	BB029087
Product Name:	Chlorhexidine
CAS:	55-56-1
Synonyms:	N,N''-Bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide; 1,1'-Hexamethylenebis[5-(p-chlorophenyl)biguanide]; 1,6-Bis[5-(p-chlorophenyl)biguanidino]hexane; 1,6-Di(N-p-chlorophenylbiguanidino)hexane; Chlorhexamed Forte; Chlorohex; Chlorohexidine; Consepsis; Dentosan; Dezin; Eburos; Fimeil; Hexadol; Hexident; Nolvasan; Periogard; Promax; Soretol; Tubulicid
Application:	An antibacterial

Technical Data

Related CAS:	18472-51-0 (Digluconate) 3697-42-5 (hydrochloride)
IUPAC Name:	(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine
Description:	Chlorhexidine is a disinfectant and topical anti-infective agent for reduction of pocket depth in patients with adult periodontitis.
Molecular Weight:	505.45
Molecular Formula:	C22H30Cl2N10
Canonical SMILES:	C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl
InChI:	InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
InChI Key:	GHXZTYHSJHQHIJ-UHFFFAOYSA-N
Boiling Point:	641.45 °C(Predicted)
Melting Point:	123-127 °C
Purity:	≥ 90%
Density:	1.390 g/cm³
Solubility:	Slightly soluble in DMSO, Methanol; Soluble in water (800 mg/L at 20 °C).
Appearance:	White to off-white solid
Storage:	-20 °C under inert atmosphere
MDL:	MFCD00009673
LogP:	6.28380
Quality Standard:	Enterprise Standard/USP/EP
Stability:	Stable. Incompatible with strong oxidizing agents.
Vapor Pressure:	1.98X10-14 mm Hg at 25 °C (est)

GHS Hazard Statement:	H301 (51.46%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P264, P270, P273, P280, P301+P310, P301+P312, P305+P351+P338, P321, P330, P337+P313, P391, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
US-10973760-B1	Instantly dissolving buccal films	20200721
US-10786597-B1	Methods of producing an osteoinductive calcium phosphate material for bone grafting	20200324
US-10780139-B1	Hypericum revolutum extract as a vasodilator	20200319
US-10980756-B1	Methods of treatment	20200316
US-10857151-B1	Treatment of female genital schistosomiasis	20200221

PMID	Publication Date	Title	Journal
33844597	20210401	Profiling the Tox21 Chemical Collection for Acetylcholinesterase Inhibition	Environmental health perspectives
33352258	20210301	In vitro screening for chemical inhibition of the iodide recycling enzyme, iodotyrosine deiodinase	Toxicology in vitro : an international journal published in association with BIBRA
27039991	20160801	Cytotoxicity of three commercial mouthrinses on extracellular matrix metabolism and human gingival cell behaviour	Toxicology in vitro : an international journal published in association with BIBRA
26361890	20160401	Chlorhexidine-induced anaphylaxis in surgical patients: a review of the literature	ANZ journal of surgery
26795242	20160401	SENS-IS, a 3D reconstituted epidermis based model for quantifying chemical sensitization potency: Reproducibility and predictivity results from an inter-laboratory study	Toxicology in vitro : an international journal published in association with BIBRA

Complexity:	649
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	2
Exact Mass:	504.2031964
Formal Charge:	0
Heavy Atom Count:	34
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	6
Isotope Atom Count:	0
Monoisotopic Mass:	504.2031964
Rotatable Bond Count:	13
Topological Polar Surface Area:	178 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1