3,3-Azo-1-butanol - CAS 25055-82-7

Name: 3,3-Azo-1-butanol
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB074169
Product Name:	3,3-Azo-1-butanol
CAS:	25055-82-7
Synonyms:	3-Methyl-3-azibutanol; 3H-Diazirine-3-ethanol

Technical Data

IUPAC Name:	2-(3-methyldiazirin-3-yl)ethanol
Description:	3,3-Azo-1-butanol is used in the synthesis of Itraconazole (I937500) analogues for inhibition of endothelial cell proliferation, displaying antiangiogenic and antihedgehog activity. Also used in the synthesis of anticonvulsant methoxypropionamides.
Molecular Weight:	100.12
Molecular Formula:	C4H8N2O
Canonical SMILES:	CC1(N=N1)CCO
InChI:	InChI=1S/C4H8N2O/c1-4(2-3-7)5-6-4/h7H,2-3H2,1H3
InChI Key:	YXAYZDNOWMFZLL-UHFFFAOYSA-N
Solubility:	Chloroform (Slightly), Methanol (Slightly)
Appearance:	Clear Colourless Oil
Storage:	-20°C, Light sensitive
References:	Shi, W. et al. J. Med. Chem., 54, 7363 (2011); Morieux, P. et al. J. Med. Chem., 53, 5716 (2010).

GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	93.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	100.063662883
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	100.063662883
Rotatable Bond Count:	2
Topological Polar Surface Area:	45Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2