Acetoxyacetic acid - CAS 13831-30-6

Name: Acetoxyacetic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	2-acetyloxyacetic acid
Description:	Acetoxyacetic acid (CAS# 13831-30-6) is a versatile organic building block, used in the synthesis of pharmaceutical compounds, including inhibitors and therapeutic agents. It can be used for the synthesis of analogs of 5-Aminolevulinic Acid, which are potential inhibitors of ALA dehydratase (porphobilinogen synthase), an early enzyme of tetrapyrrole biosynthesis.
Molecular Weight:	118.09
Molecular Formula:	C4H6O4
Canonical SMILES:	CC(=O)OCC(=O)O
InChI:	InChI=1S/C4H6O4/c1-3(5)8-2-4(6)7/h2H2,1H3,(H,6,7)
InChI Key:	MLXDUYUQINCFFV-UHFFFAOYSA-N
Boiling Point:	141-142 °C (12 mmHg)
Density:	1.274 g/cm³
Storage:	Inert atmosphere, 2-8 °C
MDL:	MFCD00011551
LogP:	-0.36590

GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
US-2015321119-A1	Furan-2,5-dicarboxylic acid purge process	20140508
US-2015321180-A1	Furan-2,5-dicarboxylic acid purge process	20140508
US-2015322028-A1	Furan-2,5-dicarboxylic acid purge process	20140508
US-2015322029-A1	Furan-2,5-dicarboxylic acid purge process	20140508
WO-2015171704-A1	A furan-2,5-dicarboxylic acid purge process	20140508

PMID	Publication Date	Title	Journal
23084901	20121201	Prohormone-substrate peptide sequence recognition by peptidylglycine α-amidating monooxygenase and its reflection in increased glycolate inhibitor potency	Bioorganic & medicinal chemistry letters
20508811	20100101	Tetramic and tetronic acids as scaffolds in bioinorganic and bioorganic chemistry	Bioinorganic chemistry and applications
17702165	20070521	Ultrasonic chemical oxidative degradations of 1,3-dialkylimidazolium ionic liquids and their mechanistic elucidations	Dalton transactions (Cambridge, England : 2003)
11522336	20011001	Production of 16beta-(acetoxy)acetoxy derivatives by reaction of 17-keto steroid enol acetates with lead (IV) acetate	Steroids

Complexity:	107
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	118.02660867
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	118.02660867
Rotatable Bond Count:	3
Topological Polar Surface Area:	63.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.3