[ CAS No. 2914-69-4 ] {[proInfo.proName]}

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Quality Control of [ 2914-69-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2914-69-4 ]

SDS Specification

Alternatived Products of [ 2914-69-4 ]

Product Details of [ 2914-69-4 ]

CAS No. :	2914-69-4	MDL No. :	MFCD00190166
Formula :	C₄H₆O	Boiling Point :	-
Linear Structure Formula :	HCCCH(OH)CH₃	InChI Key :	GKPOMITUDGXOSB-BYPYZUCNSA-N
M.W :	70.09	Pubchem ID :	6995470
Synonyms :

Calculated chemistry of [ 2914-69-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	20.67
TPSA :	20.23 ?2

Pharmacokinetics

GI absorption :	Low
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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	0.06
Log Po/w (WLOGP) :	0.08
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	0.09
Consensus Log Po/w :	0.45

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.31
Solubility :	34.1 mg/ml ; 0.487 mol/l
Class :	Very soluble
Log S (Ali) :	-0.04
Solubility :	64.2 mg/ml ; 0.916 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.32
Solubility :	147.0 mg/ml ; 2.09 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

Safety of [ 2914-69-4 ]

Signal Word:	Danger	Class:	6.1,3
Precautionary Statements:	P260-P264-P280-P284-P301+P310-P302+P350	UN#:	2929
Hazard Statements:	H225-H300-H310-H315-H317-H319-H330	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 2914-69-4 ]

* 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.

Downstream synthetic route of [ 2914-69-4 ]

[ 2914-69-4 ] Synthesis Path-Downstream 1~4

1
[ 2914-69-4 ]
[ 75-07-0 ]
(<i>S</i>)-3-(1-chloro-ethoxy)-but-1-yne [ No CAS ]

Reference： [1]Chemical Communications (London),1965,p. 397 - 398

2
[ 2914-69-4 ]
[ 124-63-0 ]
[ 59967-06-5 ]

Yield	Reaction Conditions	Operation in experiment
99%	With triethylamine; In dichloromethane; at 0 - 20℃; for 2.5h;	I(S(at)I-1-methylprop-2-ynyl methanesulfonate To a stirred solution of (S) -but-3-yn-2-ol (15g, 16.8ml, 0.2143mol), triethylamine (32.5g, 44.7ml, 0.3218mol) in dichloromethane (150ml) at 0C, was added dropwise over 30 minutes methanesulfonylchloride (29.4g, 19.9ml, 0.257mmol). The mixture was stirred for a further 2 hours before warming to ambient temperature. Water (150m.) was then added and the DCM layer was separated and the aqueous phase was extracted twice more (2 x 1 00ml). The combined organics were washed with brine (1 00ml) before drying over Na2S04. The solvent was removed under vacuo to yield a pale yellow oil/solid as the product (31.6g, 99%). GC-MS single peak Rt 1.4 minutes MS: 121, 120, 106, 77,68, 54,53, 51, 41 (No molecular ion)
95%	With dmap; triethylamine; In dichloromethane; at 20℃; for 3h;Inert atmosphere;	To a stirred solution of 15 (2.0 g, 28.5 mmol) in CH2Cl2 (50 mL) were added Et3N (6.0 mL, 42.8 mmol), MsCl (2.6 mL, 34.2 mmol) and DMAP (206 mg, 1.43 mmol) under the room temperature. After being stirred for 3 h, water (50 mL) was added at 0 C. The mixture was extracted with Et2O, washed with saturated NaHCO3 and brine, dried, concentrated and chromatographed (SiO2 58 g, hexane:Et2O = 3:2) to give 9 (4.0 g, 27.2 mmol, 95%) as a colorless oil. [alpha]D17-119.7 (c 1.11, CHCl3); 1H NMR (400 MHz, CDCl3) delta 5.29 (ddd, J = 2.0, 6.8, 13.2 Hz, 1H), 3.13 (s, 3H), 2.72 (d, J = 2.0 Hz, 1H), 1.66 (d, J = 6.8 Hz, 3H); 13C NMR (100 MHz, CDCl3) delta 80.1, 76.3, 67.4, 39.1, 22.4; FT-IR (KBr) 3283, 3029, 2998, 2942, 2125, 1358, 1177, 1123, 1090, 1017 cm-1; HRMS (EI) calcd for C5H7O3S [(M-H)+] 147.0116, found 147.0116.

Reference： [1]European Journal of Organic Chemistry,2011,p. 2643 - 2661
[2]Patent: WO2005/108346,2005,A1 .Location in patent: Page/Page column 8
[3]Angewandte Chemie - International Edition,2012,vol. 51,p. 4930 - 4933
[4]Tetrahedron,2017,vol. 73,p. 3548 - 3553
[5]Chemistry - A European Journal,2015,vol. 21,p. 13261 - 13277
[6]Acta chemica Scandinavica. Series B: Organic chemistry and biochemistry,1979,vol. 33,p. 679 - 684
[7]European Journal of Organic Chemistry,2004,p. 3240 - 3243

3
[ 2914-69-4 ]
[ 109-92-2 ]
[ 148042-63-1 ]

Reference： [1]Acta chemica Scandinavica. Series B: Organic chemistry and biochemistry,1979,vol. 33,p. 679 - 684

4
[ 2914-69-4 ]
[ 77-78-1 ]
[ 65032-22-6 ]

Reference： [1]Acta chemica Scandinavica. Series B: Organic chemistry and biochemistry,1977,vol. 31,p. 614 - 618

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Technical Information

? Arndt-Eistert Homologation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Hunsdiecker-Borodin Reaction ? Hydride Reductions ? Leuckart-Wallach Reaction ? Mannich Reaction ? Passerini Reaction ? Petasis Reaction ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Carboxylic Acids ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Ugi Reaction

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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 2914-69-4 ] {[proInfo.proName]}

Quality Control of [ 2914-69-4 ]

Related Doc. of [ 2914-69-4 ]

Product Details of [ 2914-69-4 ]

Calculated chemistry of [ 2914-69-4 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 2914-69-4 ]

Application In Synthesis of [ 2914-69-4 ]

[ 2914-69-4 ] Synthesis Path-Downstream 1~4

Technical Information

Related Functional Groups of [ 2914-69-4 ]

Aryls

Amines

Carboxylic Acids

Related Parent Nucleus of [ 2914-69-4 ]

Pyrrolidines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 2914-69-4 ]

Related Parent Nucleus of
[ 2914-69-4 ]