(S)-(+)-1-Phenyl-1,2-ethanediol - CAS 25779-13-9

Catalog:	BB019029
Product Name:	(S)-(+)-1-Phenyl-1,2-ethanediol
CAS:	25779-13-9
Synonyms:	(1S)-1-phenylethane-1,2-diol; (1S)-1-phenylethane-1,2-diol

Technical Data

Patents

Literatures

Computed Properties

IUPAC Name:	(1S)-1-phenylethane-1,2-diol
Description:	Extremely valuable and versatile alcohol used as a chiral building block in organic synthesis, used in the preparation of chiral 2-amino-1-phenylethanols as pharmaceutical intermediates.
Molecular Weight:	138.16
Molecular Formula:	C8H10O2
Canonical SMILES:	C1=CC=C(C=C1)C(CO)O
InChI:	InChI=1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-/m1/s1
InChI Key:	PWMWNFMRSKOCEY-MRVPVSSYSA-N
Boiling Point:	272-274 °C
Density:	1.17 g/cm³
Appearance:	White flakes or powder
MDL:	MFCD00066256
LogP:	0.71230

Publication Number	Title	Priority Date
PL-429923-A1	Method of preparing (S)-1-phenylethane-1,2-diol	20190515
CN-109609473-A	A kind of carbonyl reductase DmCR and its encoding gene, recombinant expression carrier, recombinant expression cell and its application	20190129
WO-2020154447-A1	Mtorc modulators and uses thereof	20190122
GB-2586427-A	MTORC modulators and uses thereof	20190122
GB-2586764-A	MTORC modulators and uses thereof	20190122

PMID	Publication Date	Title	Journal
21505708	20110607	Novel anti-Prelog stereospecific carbonyl reductases from Candida parapsilosis for asymmetric reduction of prochiral ketones	Organic & biomolecular chemistry
21866703	20110601	[Broader substrate specifity of Candida parapsilosis SCR II for catalyzing acetophenone derivatives by site-directed mutagenesis]	Wei sheng wu xue bao = Acta microbiologica Sinica
21866704	20110601	[Expression and subcellular localization of (R)- and (S)-specific carbonyl reductases from Candida parapsilosis in Saccharomyces cerevisia]	Wei sheng wu xue bao = Acta microbiologica Sinica
20833539	20110101	Carbonyl reductase SCRII from Candida parapsilosis catalyzes anti-Prelog reaction to (S)-1-phenyl-1,2-ethanediol with absolute stereochemical selectivity	Bioresource technology
19504270	20100301	Enhancement of substrate concentration in microbial stereoinversion through one-pot oxidation and reduction by aqueous two-phase system	Bioprocess and biosystems engineering

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Complexity:	87.3
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	138.068079557
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	138.068079557
Rotatable Bond Count:	2
Topological Polar Surface Area:	40.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4