4-[2-(Dimethylamino)ethoxy]benzaldehyde - CAS 15182-92-0

Name: 4-[2-(Dimethylamino)ethoxy]benzaldehyde
Brand: BOC Sciences
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Catalog:	BB010721
Product Name:	4-[2-(Dimethylamino)ethoxy]benzaldehyde
CAS:	15182-92-0
Synonyms:	p-[2-(Dimethylamino)ethoxy]benzaldehyde; 4-(N,N-dimethylaminoethoxy)benzaldehyde; 4-(2-dimethylamino-1-ethoxy)benzaldehyde; Benzaldehyde, 4-[2-(dimethylamino)ethoxy]-

Technical Data

IUPAC Name:	4-[2-(dimethylamino)ethoxy]benzaldehyde
Description:	4-[2-(Dimethylamino)ethoxy]benzaldehyde is an impurity of cyclosporin, which is a calcineurin phosphatase pathway inhibitor, used as an immunosuppressant drug to prevent rejection in organ transplantation.
Molecular Weight:	193.24
Molecular Formula:	C11H15NO2
Canonical SMILES:	CN(C)CCOC1=CC=C(C=C1)C=O
InChI:	InChI=1S/C11H15NO2/c1-12(2)7-8-14-11-5-3-10(9-13)4-6-11/h3-6,9H,7-8H2,1-2H3
InChI Key:	CBOKAZFQZOQTOC-UHFFFAOYSA-N
Boiling Point:	310.0±22.0°C at 760 mmHg
Melting Point:	142°C
Purity:	≥95%
Density:	1.062±0.06 g/cm3 (Predicted)
Solubility:	Soluble in Chloroform (Sparingly), DMSO (Sparingly)
Appearance:	Brown to Dark Brown Oily Matter
Storage:	Store at 2-8°C
MDL:	MFCD07368978
LogP:	1.43950

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H318 (100%): Causes serious eye damage [Danger 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
US-2021230153-A1	Aryl hydrocarbon receptor (ahr) agonists and uses thereof	20191220
WO-2021127301-A1	4-phenyl-n-(phenyl)thiazol-2-amine derivatives and related compounds as aryl hydrocarbon receptor (ahr) agonists for the treatment of e.g. angiogenesis implicated or inflammatory disorders	20191220
CN-108619145-B	Application of compound in treating tumor	20180423
WO-2019196953-A1	Ntcp inhibitors	20180413
CN-112218878-A	NTCP inhibitors	20180413

Complexity:	163
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	193.110278721
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	193.110278721
Rotatable Bond Count:	5
Topological Polar Surface Area:	29.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4