[ CAS No. 79-33-4 ] {[proInfo.proName]}

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2D 3D

Structure of 79-33-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 79-33-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 79-33-4 ]

SDS Specification

Alternatived Products of [ 79-33-4 ]

Product Details of [ 79-33-4 ]

CAS No. :	79-33-4	MDL No. :	MFCD00064266
Formula :	C₃H₆O₃	Boiling Point :	-
Linear Structure Formula :	CH₃CH(OH)CO₂H	InChI Key :	-
M.W :	90.08	Pubchem ID :	-
Synonyms :	(S)-2-Hydroxypropanoic acid	Chemical Name :	(S)-2-Hydroxypropanoic acid

Calculated chemistry of [ 79-33-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	19.47
TPSA :	57.53 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.02
Log Po/w (XLOGP3) :	-0.72
Log Po/w (WLOGP) :	-0.55
Log Po/w (MLOGP) :	-0.85
Log Po/w (SILICOS-IT) :	-0.8
Consensus Log Po/w :	-0.59

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.12
Solubility :	119.0 mg/ml ; 1.32 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.01
Solubility :	87.6 mg/ml ; 0.972 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.98
Solubility :	866.0 mg/ml ; 9.62 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Safety of [ 79-33-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 79-33-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 79-33-4 ]
Downstream synthetic route of [ 79-33-4 ]

[ 79-33-4 ] Synthesis Path-Upstream 1~1

1
[ 79-33-4 ]
[ 1032756-62-9 ]
[ 1032754-93-0 ]

Reference： [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 21, p. 7579 - 7587

[ 79-33-4 ] Synthesis Path-Downstream 1~2

1
[ 13734-28-6 ]
1-deoxy-2,3-D-erythro-hexo-2,3-diulose [ No CAS ]
[ 64-18-6 ]
[ 79-33-4 ]
[ 473-81-4 ]
[ 6404-26-8 ]
C₁₄H₂₆N₂O₆ [ No CAS ]
C₁₄H₂₆N₂O₇ [ No CAS ]
[ 64-19-7 ]
[ 2483-47-8 ]

Reference： [1]Journal of Agricultural and Food Chemistry,2010,vol. 58,p. 6458 - 6464

2
[ 4138-26-5 ]
[ 79-33-4 ]
[ 1262398-25-3 ]

Yield	Reaction Conditions	Operation in experiment
36.7%	In water; butan-1-ol; at 50 - 60℃;Resolution of racemate;	Two grams (2 g, 15.6 mmol) of <strong>[4138-26-5]nipecotamide</strong> was dissolved in 10 mL of 1-butanol. To the solution was added 1.76 g ([alpha]D20=-13° (c=2.5, 1.5 mol/L NaOH), 85percent aqueous solution, 16.6 mmol) of L-lactic acid, and the solution was stirred at 50° C. To the reaction mixture was added a small amount of L-lactic acid salt of S-<strong>[4138-26-5]nipecotamide</strong>, which was prepared in advance, as a seed crystal, and a diastereomer salt was precipitated. The reaction mixture was stirred for 1 hour at 60° C., then was left to cool to room temperature while stirring, and was further stirred at the same temperature overnight. The precipitated diastereomer salt was filtered and collected, and was washed with 5 mL of 1-butanol. After drying, the obtained white diastereomer salt weighed 1.25 g. The diastereomer salt was L-lactic acid salt of S-<strong>[4138-26-5]nipecotamide</strong>, and the yield was 36.7percent. The optical purity of S-<strong>[4138-26-5]nipecotamide</strong> obtained from the diastereomer salt was analyzed and was found to be 99.0percent ee.1H-NMR (DMSO-d6, 400 MHz) deltappm: 7.47 (1H, s), 6.95 (1H, s), 3.71 (1H, q, J=13.7, 6.8 Hz), 3.14-3.02 (2H, m), 2.80-2.64 (2H, m), 2.54-2.44 (1H, m), 1.90-1.84 (1H, m), 1.74-1.67 (1H, m), 1.62-1.43 (2H, m), 1.14 (3H, d, J=6.8 Hz).

Reference： [1]Patent: US2012/123128,2012,A1 .Location in patent: Page/Page column 4

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Isomers

Technical Information

? Appel Reaction ? Arndt-Eistert Homologation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chugaev Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Heat of Combustion ? Hunsdiecker-Borodin Reaction ? Hydride Reductions ? Jones Oxidation ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Passerini Reaction ? Preparation of Alcohols ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Alcohols ? Reactions of Amines ? Reactions of Carboxylic Acids ? Reactions with Organometallic Reagents ? Ritter Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Ketenes ? Swern Oxidation ? Ugi Reaction

Historical Records

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Reason: Stable Isotope

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[ CAS No. 79-33-4 ] {[proInfo.proName]}

Quality Control of [ 79-33-4 ]

Related Doc. of [ 79-33-4 ]

Product Details of [ 79-33-4 ]

Calculated chemistry of [ 79-33-4 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 79-33-4 ]

Application In Synthesis of [ 79-33-4 ]

[ 79-33-4 ] Synthesis Path-Upstream 1~1

[ 79-33-4 ] Synthesis Path-Downstream 1~2

Technical Information

Similar Product of [ 79-33-4 ]

Related Functional Groups of [ 79-33-4 ]

Aliphatic Chain Hydrocarbons

Alcohols

Carboxylic Acids

Precautionary Statements-General

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[ 79-33-4 ]

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[ 79-33-4 ]