[ CAS No. 17469-89-5 ] {[proInfo.proName]}

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2D 3D

Structure of 17469-89-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 17469-89-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 17469-89-5 ]

SDS Specification

Alternatived Products of [ 17469-89-5 ]

Product Details of [ 17469-89-5 ]

CAS No. :	17469-89-5	MDL No. :	MFCD00082539
Formula :	C₁₁H₁₅NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HOGIQTACRLIOHC-JTQLQIEISA-N
M.W :	193.24	Pubchem ID :	11830289
Synonyms :		Chemical Name :	(S)-2-(Dimethylamino)-3-phenylpropanoic acid

Calculated chemistry of [ 17469-89-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.3
TPSA :	40.54 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	-0.43
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	1.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.82
Solubility :	29.2 mg/ml ; 0.151 mol/l
Class :	Very soluble
Log S (Ali) :	0.04
Solubility :	214.0 mg/ml ; 1.11 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	0.887 mg/ml ; 0.00459 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Safety of [ 17469-89-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 17469-89-5 ]

* 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 [ 17469-89-5 ]

[ 17469-89-5 ] Synthesis Path-Downstream 1~10

1
[ 50-00-0 ]
[ 63-91-2 ]
[ 2566-30-5 ]
[ 17469-89-5 ]

Reference： [1]Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan,1946,vol. 66,p. 4
    Chem.Abstr.,1951,p. 7956
[2]Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan,1946,vol. 66,p. 4
    Chem.Abstr.,1951,p. 7956
[3]Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan,1946,vol. 66,p. 4
    Chem.Abstr.,1951,p. 7956

2
[ 50-00-0 ]
[ 63-91-2 ]
[ 17469-89-5 ]

Yield	Reaction Conditions	Operation in experiment
93.2%	With sodium tetrahydroborate; In ethanol; at 0 - 20℃; for 10h;	Add 165g of L-phenylalanine to 2 liters of ethanol, add 243ml of aqueous formaldehyde solution (37percent), slowly at 0 degreesAdd a solution of 114 g of sodium borohydride dissolved in 1 liter of ethanol, control the temperature below 20 degrees, add dropwise after 2 hours, and stir for 8 hours.The reaction was detected to be complete. The pH was adjusted to 4-5 with 6N hydrochloric acid, the ethanol was concentrated, and the residue was extracted with ethyl acetate.Dried and concentrated to obtain 180g of product,The content is 98percent, and the yield is 93.2percent.

Reference： [1]Patent: CN109020821,2018,A .Location in patent: Paragraph 0017-0024
[2]Synthesis,2011,p. 490 - 496
[3]Chemistry - A European Journal,2017,vol. 23,p. 6019 - 6028
[4]Journal of the Chemical Society,1950,p. 1342,1345
[5]Bulletin of the Chemical Society of Japan,1968,vol. 41,p. 1679 - 1681
[6]Tetrahedron Letters,1980,vol. 21,p. 79 - 82
[7]Analytical Chemistry,2007,vol. 79,p. 8631 - 8638
[8]Journal of Mass Spectrometry,2015,vol. 50,p. 771 - 781

3
[ 67-56-1 ]
[ 17469-89-5 ]
[ 27720-05-4 ]

Reference： [1]Journal of the American Chemical Society,1970,vol. 92,p. 2476 - 2488

4
[ 17469-89-5 ]
[ 19704-85-9 ]

Reference： [1]Bulletin of the Chemical Society of Japan,1968,vol. 41,p. 1679 - 1681

5
[ 2127-03-9 ]
[ 17469-89-5 ]
[ 97800-80-1 ]

Reference： [1]Liebigs Annalen der Chemie,1985,vol. 1985,p. 1254 - 1262

6
[ 652-22-2 ]
[ 17469-89-5 ]
[ 97800-79-8 ]

Reference： [1]Liebigs Annalen der Chemie,1985,vol. 1985,p. 1254 - 1262

7
[ 17469-89-5 ]
[ 18598-74-8 ]
L-Ile(OMe)-L-Phe(NMe₂) [ No CAS ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1987,vol. 329,p. 915 - 922

8
[ 17469-89-5 ]
[ 27720-03-2 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1989,vol. 25,p. 1009 - 1018
Zhurnal Organicheskoi Khimii,1989,vol. 25,p. 1121 - 1131
[2]Tetrahedron Letters,1980,vol. 21,p. 79 - 82
[3]Journal of the American Chemical Society,1970,vol. 92,p. 2476 - 2488

9
[ 17469-89-5 ]
[ 54364-14-6 ]
[ 97800-81-2 ]

Reference： [1]Liebigs Annalen der Chemie,1985,vol. 1985,p. 1254 - 1262

10
[ 17469-89-5 ]
[ 107-07-3 ]
2-chloroethyl N,N-dimethyl-L-phenylalaninate [ No CAS ]

Reference： [1]Helvetica Chimica Acta,1993,vol. 76,p. 2981 - 2991

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Isomers

Technical Information

? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Friedel-Crafts Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Leuckart-Wallach Reaction ? Mannich Reaction ? Petasis Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Ugi Reaction ? Vilsmeier-Haack Reaction

Historical Records

Related Functional Groups of
[ 17469-89-5 ]

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P281	Use personal protective equipment as required.
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Code	Phrase
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P321
P322
P330	Rinse mouth.
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P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
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P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
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P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
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P402 + P404	Store in a dry place. Store in a closed container.
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H261	In contact with water releases flammable gas
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[ CAS No. 17469-89-5 ] {[proInfo.proName]}

Quality Control of [ 17469-89-5 ]

Related Doc. of [ 17469-89-5 ]

Product Details of [ 17469-89-5 ]

Calculated chemistry of [ 17469-89-5 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 17469-89-5 ]

Application In Synthesis of [ 17469-89-5 ]

[ 17469-89-5 ] Synthesis Path-Downstream 1~10

Technical Information

Related Functional Groups of [ 17469-89-5 ]

Amino Acid Derivatives

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 17469-89-5 ]