4-Diethylaminobenzaldehyde - CAS 120-21-8

Name: 4-Diethylaminobenzaldehyde
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB004755
Product Name:	4-Diethylaminobenzaldehyde
CAS:	120-21-8
Synonyms:	4-(diethylamino)benzaldehyde
Application:	4-(Diethylamino)benzaldehyde is a mechanism-based inhibitor for human aldehyde dehydrogenase isoenzymes. Potent and reversible inhibitor of mouse and human class I aldehyde dehydrogenase.

Technical Data

IUPAC Name:	4-(diethylamino)benzaldehyde
Description:	DEAB is a potent inhibitor of cytosolic (class 1) aldehyde dehydrogenase (ALDH) enzymes (IC50 values 0.057 µM, 1.2 µM, 3.0 µM, 1.2 µM, 0.16 µM, and 13 µM for inhibition of ALDH1A1, ALDH1A2, ALDH1A3, ALDH1B1, ALDH2, and ALDH5A1, respectively). DEAB is also an excellent substrate for ALDH3A1, and an irreversible inhibitor of ALDH7A1 (KI value 100 µM).
Molecular Weight:	177.24
Molecular Formula:	C11H15NO
Canonical SMILES:	CCN(CC)C1=CC=C(C=C1)C=O
InChI:	InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3
InChI Key:	MNFZZNNFORDXSV-UHFFFAOYSA-N
Boiling Point:	174 °C (7 mmHg)
Purity:	99 %
Density:	1.029 g/cm³
Solubility:	Inert atmosphere, 2-8°C
Storage:	Inert atmosphere, 2-8 °C
MDL:	MFCD00003382
LogP:	2.34530

GHS Hazard Statement:	H311 (93.75%): Toxic in contact with skin [Danger Acute toxicity, dermal]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P322, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
25512087	20150605	N,N-diethylaminobenzaldehyde (DEAB) as a substrate and mechanism-based inhibitor for human ALDH isoenzymes	Chemico-biological interactions
22743337	20120715	Development and validation of an LC-MS/MS method for pharmacokinetic study of methoxyamine in phase I clinical trial	Journal of chromatography. B, Analytical technologies in the biomedical and life sciences
22798828	20120701	(E)-4-[4-(Diethyl-amino)-benzyl-idene-ammonio]-benzene-sulfonate	Acta crystallographica. Section E, Structure reports online
22363502	20120101	Retinoic acid signaling plays a restrictive role in zebrafish primitive myelopoiesis	PloS one
22419906	20120101	Conditional RARα knockout mice reveal acute requirement for retinoic acid and RARα in homeostatic plasticity	Frontiers in molecular neuroscience

Complexity:	146
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	177.115364102
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	177.115364102
Rotatable Bond Count:	4
Topological Polar Surface Area:	20.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5