4-mercaptobutyric acid - CAS 13095-73-3

Catalog:	BB007207
Product Name:	4-mercaptobutyric acid
CAS:	13095-73-3
Synonyms:	4-sulfanylbutanoic acid

Technical Data

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Computed Properties

IUPAC Name:	4-sulfanylbutanoic acid
Description:	4-mercaptobutyric acid (CAS# 13095-73-3) is a sodium salt of 4-Mercaptobutyric Acid (M252625), a useful synthetic intermediate in the preparation of Methoxytrityl Mercaptoamino Acids.
Molecular Weight:	120.17
Molecular Formula:	C4H8O2S
Canonical SMILES:	C(CC(=O)O)CS
InChI:	InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)
InChI Key:	DTRIDVOOPAQEEL-UHFFFAOYSA-N
Boiling Point:	262.5 °C at 760 mmHg
Purity:	90 %
Density:	1.164 g/cm³
Appearance:	Clear colourless oil
LogP:	0.78100

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CN-113244265-A	Ligand modified zinc sulfide nano particle, preparation method and application thereof in treatment	20210323
CN-112831053-A	Reactive organosilicon release agent and preparation method thereof	20210224
CN-112831274-A	Hydrosulphonyl-terminated polysiloxane water-based release agent	20210224
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CN-112979958-A	Mercapto-terminated organic silicon polymer and preparation method thereof	20210224

PMID	Publication Date	Title	Journal
22321002	20120316	Does activation of the anti proton, rather than concertedness, determine the stereochemistry of base-catalyzed 1,2-elimination reactions? Anti stereospecificity in E1cB eliminations of β-3-trifluoromethylphenoxy esters, thioesters, and ketones	The Journal of organic chemistry
21266699	20110201	Olive oil-based fat emulsion versus soy oil-based fat emulsion in abdominal oncologic surgery	Nutrition in clinical practice : official publication of the American Society for Parenteral and Enteral Nutrition
20665644	20100701	Microbial 1-butanol production: Identification of non-native production routes and in silico engineering interventions	Biotechnology journal
19959574	20100401	Biodegradation of the xenobiotic organic disulphide 4,4'-dithiodibutyric acid by Rhodococcus erythropolis strain MI2 and comparison with the microbial utilization of 3,3'-dithiodipropionic acid and 3,3'-thiodipropionic acid	Microbiology (Reading, England)
19822427	20091115	Inhibitors of bacterial N-succinyl-L,L-diaminopimelic acid desuccinylase (DapE) and demonstration of in vitro antimicrobial activity	Bioorganic & medicinal chemistry letters

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362
Signal Word:	Warning

Complexity:	62.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	120.02450067
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	120.02450067
Rotatable Bond Count:	3
Topological Polar Surface Area:	38.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3