[ CAS No. 37535-57-2 ] {[proInfo.proName]}

Name: 37535-57-2|Boc-Ala(4-pyridyl)-OH|95%
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SKU: A530707
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Quality Control of [ 37535-57-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 37535-57-2 ]

SDS Specification

Alternatived Products of [ 37535-57-2 ]

Product Details of [ 37535-57-2 ]

CAS No. :	37535-57-2	MDL No. :	MFCD00672528
Formula :	C₁₃H₁₈N₂O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FNYWDMKESUACOU-JTQLQIEISA-N
M.W :	266.29	Pubchem ID :	7020844
Synonyms :

Calculated chemistry of [ 37535-57-2 ]

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.14
TPSA :	88.52 Å²

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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.8 mg/ml ; 0.00676 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.332 mg/ml ; 0.00125 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.417 mg/ml ; 0.00157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.67

Safety of [ 37535-57-2 ]

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 [ 37535-57-2 ]

* 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 [ 37535-57-2 ]
Downstream synthetic route of [ 37535-57-2 ]

[ 37535-57-2 ] Synthesis Path-Upstream 1~3

1
[ 24424-99-5 ]
[ 37535-57-2 ]

Reference： [1] Patent: US6265418, 2001, B1,

2
[ 24424-99-5 ]
[ 37535-57-2 ]

Yield	Reaction Conditions	Operation in experiment
8 g	Stage #1: With sodium hydroxide In tetrahydrofuran; water Stage #2: for 2 h;	To 9.6 g (40 mmol) of L-3-(4-pyridyl)alanine.2HCl were added 200 ml of a IN aqueous sodium hydroxide solution and 200 ml of THF. While stirring, 20 ml of di-t-butyl dicarbonate was added dropwise and the mixture was stirred for 2 hours. To the resulting reaction mixture was added 300 ml of water and the resulting mixture was washed with ethyl acetate (2x200 ml). To the aqueous layer was added a 5percent aqueous potassium hydrogen sulfate solution to adjust the pH of the mixture to about 4, and then, the mixture was extracted with n-butanol (4x200 ml). The organic layer was concentrated under reduced pressure. The solid was collected by filtration and dried to obtain 8.0 g of CI 04-1 as white solid. MS (ESI) m/z: 267.2 [M+H]⁺.

Reference： [1] Patent: WO2016/11088, 2016, A2, . Location in patent: Paragraph 00117; 00118

3
[ 24424-99-5 ]
[ 37535-49-2 ]
[ 37535-57-2 ]

Reference： [1] Recueil: Journal of the Royal Netherlands Chemical Society, 1980, vol. 99, # 3, p. 99 - 104

[ 37535-57-2 ] Synthesis Path-Downstream 1~88

1
[ 24424-99-5 ]
[ 37535-49-2 ]
[ 37535-57-2 ]

Reference： [1]Recueil des Travaux Chimiques des Pays-Bas,1980,vol. 99,p. 99 - 104

2
[ 37535-57-2 ]
[ 543-27-1 ]
[ 1026871-69-1 ]

Reference： [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 1991 - 2007

3
[ 5680-79-5 ]
[ 37535-57-2 ]
(S)-methyl 2-(2-((tert-butoxycarbonyl)amino)-3-(pyridin-4-yl)propanamido)acetate [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2006,vol. 71,p. 6333 - 6341
[2]Journal of Medicinal Chemistry,2014,vol. 57,p. 309 - 324

4
[ 37535-57-2 ]
[ 904324-56-7 ]

Yield	Reaction Conditions	Operation in experiment
95%	With lithium aluminium tetrahydride; In tetrahydrofuran; for 1h;	D. N-[(1S)-2-Hydroxy-1-(4-pyridylmethyl)ethyl](tert-butoxy)carboxamide. N-Boc-L-4-pyridylalanine (1 g, 3.7 mmol) was dissolved in THF (10 mL). Lithium aluminum hydride was added to the THF solution in small portions and then allowed to stirred for 1 hour. The reaction was quenched with saturated aqueous Na2SO4 (2 mL), and then triturated in 2-propanol. The 2-propanol mixture was filtered and then concentrated to give a colorless oil, (0.95 g, 95% yield). MS (ESI) m/z 253.1 [M+1]+.

Reference： [1]Patent: US2008/242694,2008,A1 .Location in patent: Page/Page column 45
[2]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 3740 - 3744
[3]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 2244 - 2248

5
[ 37535-57-2 ]
[ 904324-61-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 3740 - 3744

6
[ 37535-57-2 ]
(1S)-2-(5-isoquinolin-6-yl-pyridin-3-yloxy)-1-pyridin-4-ylmethyl-ethylamine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 3740 - 3744

7
[ 37535-57-2 ]
(1S)-2-(5-(3-methyl-1H-indazol-5-yl)-pyridin-3-yloxy)-1-pyridin-4-ylmethyl-ethylamine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 3740 - 3744

8
[ 37535-57-2 ]
[ 904324-73-8 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 3740 - 3744

9
[ 37535-57-2 ]
{2-[5-(3-methyl-1H-indazol-5-yl)-pyridin-3-yloxy]-1-pyridin-4-ylmethyl-ethyl}-carbamic acid tert-butyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 3740 - 3744

10
[ 37535-57-2 ]
((S)-2-Amino-3-pyridin-4-yl-propionylamino)-acetic acid methyl ester; compound with GENERIC INORGANIC NEUTRAL COMPONENT [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2006,vol. 71,p. 6333 - 6341

11
[ 37535-57-2 ]
4-Chloro-pyridine-3-sulfonic acid {(S)-2-[4-(2-fluoro-ethyl)-piperidin-1-yl]-2-oxo-1-pyridin-4-ylmethyl-ethyl}-amide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 1103 - 1108

12
[ 37535-57-2 ]
(S)-2-Amino-1-[4-(2-fluoro-ethyl)-piperidin-1-yl]-3-pyridin-4-yl-propan-1-one; hydrochloride [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 1103 - 1108

13
[ 37535-57-2 ]
4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridine-3-sulfonic acid {(S)-2-[4-(2-fluoro-ethyl)-piperidin-1-yl]-2-oxo-1-pyridin-4-ylmethyl-ethyl}-amide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 1103 - 1108

14
[ 37535-57-2 ]
[ 218444-63-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1998,vol. 8,p. 2813 - 2816

15
[ 37535-57-2 ]
(S)-3-(2-Acetoxy-pyridin-4-yl)-2-tert-butoxycarbonylamino-propionic acid benzyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1998,vol. 8,p. 2813 - 2816

16
[ 37535-57-2 ]
[ 200866-07-5 ]