[ CAS No. 104-53-0 ]

Name: 104-53-0|3-Phenylpropanal|95%
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Quality Control of [ 104-53-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 104-53-0 ]

SDS Specification

Alternatived Products of [ 104-53-0 ]

Product Details of [ 104-53-0 ]

CAS No. :	104-53-0	MDL No. :	MFCD00007021
Formula :	C₉H₁₀O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YGCZTXZTJXYWCO-UHFFFAOYSA-N
M.W :	134.18 g/mol	Pubchem ID :	7707
Synonyms :

Calculated chemistry of [ 104-53-0 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.22
TPSA :	17.07 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	1.3
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.66
Consensus Log Po/w :	1.91

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	2.46 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (Ali) :	-1.26
Solubility :	7.4 mg/ml ; 0.0551 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.101 mg/ml ; 0.000755 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 104-53-0 ]

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

Application In Synthesis of [ 104-53-0 ]

* 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 [ 104-53-0 ]
Downstream synthetic route of [ 104-53-0 ]

[ 104-53-0 ] Synthesis Path-Upstream 1~18

1
[ 104-53-0 ]
[ 587-63-3 ]

Reference： [1] Organic Letters, 2008, vol. 10, # 6, p. 1311 - 1314

2
[ 104-53-0 ]
[ 90857-62-8 ]
[ 587-63-3 ]

Reference： [1] Chemistry - A European Journal, 2004, vol. 10, # 23, p. 5964 - 5970

3
[ 104-53-0 ]
[ 587-63-3 ]

Reference： [1] Russian Journal of Organic Chemistry, 2013, vol. 49, # 5, p. 712 - 716[2] Zh. Org. Khim., 2013, vol. 49, # 5, p. 729 - 733,5

4
[ 104-53-0 ]
[ 645-45-4 ]

Reference： [1] Organic Letters, 2015, vol. 17, # 15, p. 3666 - 3669
[2] New Journal of Chemistry, 2017, vol. 41, # 3, p. 931 - 939
[3] Tetrahedron Letters, 2017, vol. 58, # 26, p. 2533 - 2536

5
[ 122-97-4 ]
[ 104-53-0 ]
[ 1124-14-7 ]
[ 60045-27-4 ]
[ 83-33-0 ]
[ 501-52-0 ]

Yield	Reaction Conditions	Operation in experiment
43 %Chromat.	With sodium bromate; sulfuric acid; sodium bromide In water at 20℃; for 24 h;	General procedure: A total of 1.0 g of 1-octanol (7.69 mmol) was taken in a 50-mL round-bottomed flask, to it NaBr 0.523 g (0.66 eq.), NaBrO 3 0.383 g (0.33 eq.), and 10 mL of H 2 O [comprises the bromide and bromate in 2:1 molar ratio] were added[6f]. The reaction mixture was stirred vigorously to dissolve the contents completely. To the above reaction mixture, the aqueous H 2 SO 4 solution (0.5 eq.) was added slowly under stirring over a period of 2.5 h at room temperature (prepared by adding 0.21 mL of 98percent H 2 SO 4 to 1 mL of water). The reaction mixture was allowed to stir for up to 24 h. After the completion of reaction, the product was extracted with CH 2 Cl 2 (3 15 mL), the organic layer was dried with Na 2 SO 4 and removal of the solvent obtained octyloctanoate in 98percent yield (0.953 g) as colorless liquid. The product was confirmed by GC–MS as well as by NMR.

Reference： [1] Synthetic Communications, 2018, vol. 48, # 13, p. 1663 - 1670

6
[ 104-55-2 ]
[ 104-53-0 ]
[ 122-97-4 ]
[ 104-65-4 ]
[ 33795-14-1 ]
[ 103-41-3 ]
[ 621-82-9 ]
[ 54518-01-3 ]

Reference： [1] Journal of Chemistry, 2018, vol. 2018,

7
[ 104-55-2 ]
[ 104-53-0 ]
[ 122-97-4 ]
[ 104-65-4 ]
[ 104-54-1 ]
[ 33795-14-1 ]
[ 103-41-3 ]
[ 621-82-9 ]
[ 54518-01-3 ]

Reference： [1] Journal of Chemistry, 2018, vol. 2018,

8
[ 104-55-2 ]
[ 67-63-0 ]
[ 104-53-0 ]
[ 104-65-4 ]
[ 104-54-1 ]
[ 33795-14-1 ]
[ 103-41-3 ]
[ 621-82-9 ]
[ 54518-01-3 ]

Reference： [1] ChemCatChem, 2014, vol. 6, # 11, p. 3246 - 3253

9
[ 104-55-2 ]
[ 67-63-0 ]
[ 104-53-0 ]
[ 122-97-4 ]
[ 104-65-4 ]
[ 104-54-1 ]
[ 33795-14-1 ]
[ 103-41-3 ]
[ 621-82-9 ]
[ 54518-01-3 ]

Reference： [1] ChemCatChem, 2014, vol. 6, # 11, p. 3246 - 3253

10
[ 104-53-0 ]
[ 928-49-4 ]
[ 29898-25-7 ]

Reference： [1] Journal of the American Chemical Society, 2003, vol. 125, # 21, p. 6372 - 6373

11
[ 104-53-0 ]
[ 558-37-2 ]
[ 928-49-4 ]
[ 29898-25-7 ]
[ 5054-71-7 ]

Reference： [1] Synlett, 2009, # 18, p. 2939 - 2942

12
[ 64-17-5 ]
[ 104-55-2 ]
[ 104-53-0 ]
[ 122-97-4 ]
[ 104-54-1 ]
[ 7148-78-9 ]

Reference： [1] Dalton Transactions, 2008, # 19, p. 2542 - 2548

13
[ 64-17-5 ]
[ 104-55-2 ]
[ 104-53-0 ]
[ 1476-07-9 ]
[ 7148-78-9 ]

Reference： [1] Organic Process Research and Development, 2017, vol. 21, # 9, p. 1311 - 1319

14
[ 211675-73-9 ]
[ 104-53-0 ]
[ 701-34-8 ]
[ 213264-51-8 ]

Reference： [1] Tetrahedron, 2001, vol. 57, # 35, p. 7481 - 7486

15
[ 104-53-0 ]
[ 1227382-48-0 ]
[ 127180-75-0 ]

Reference： [1] Journal of Organic Chemistry, 2016, vol. 81, # 3, p. 1251 - 1255
[2] Journal of Organic Chemistry, 2016, vol. 81, # 3, p. 1251 - 1255

16
[ 104-53-0 ]
[ 127180-75-0 ]

Reference： [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 36, p. 11683 - 11687[2] Angew. Chem., 2018, vol. 130, # 36, p. 11857 - 11861,5

17
[ 104-53-0 ]
[ 141403-49-8 ]

Reference： [1] Tetrahedron, 2007, vol. 63, # 39, p. 9758 - 9763

18
[ 104-53-0 ]
[ 203854-62-0 ]

Reference： [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13829 - 13832[2] Angew. Chem., 2018, vol. 130, # 42, p. 14025 - 14028,4

[ 104-53-0 ] Synthesis Path-Downstream 1~59

1
[ 104-53-0 ]
[ 625-72-9 ]
[ 99902-26-8 ]

Reference： [1]Helvetica Chimica Acta,1987,vol. 70,p. 448 - 464
[2]Tetrahedron,1992,vol. 48,p. 55 - 66

2
[ 104-53-0 ]
[ 625-72-9 ]
[ 99902-26-8 ]
[ 112463-39-5 ]

Reference： [1]Angewandte Chemie,1986,vol. 98,p. 182 - 183

3
[ 104-53-0 ]
[ 13485-59-1 ]
[ 151-50-8 ]
[ 138247-41-3 ]

Reference： [1]Tetrahedron Letters,1982,vol. 23,p. 3995 - 3998

4
[ 104-53-0 ]
[ 3337-62-0 ]
[ 39687-95-1 ]
[2-(3,5-Dibromo-4-hydroxy-benzoylamino)-4-phenyl-butyrylamino]-acetic acid methyl ester [ No CAS ]

Reference： [1]Angewandte Chemie,1996,vol. 108,p. 689 - 691

5
[ 104-53-0 ]
[ 74472-22-3 ]
tert-Butyl-((2S,4S,6R)-2,6-diphenethyl-[1,3]dioxan-4-ylmethyl)-dimethyl-silane [ No CAS ]

Reference： [1]Chemistry Letters,1997,p. 385 - 386

6
[ 104-53-0 ]
[ 74472-22-3 ]
8-(tert-Butyl-dimethyl-silanyl)-5-[(tert-butyl-dimethyl-silanyl)-methyl]-1-phenyl-octan-3-one [ No CAS ]

Reference： [1]Chemistry Letters,1997,p. 385 - 386

7
[ 104-53-0 ]
[ 699-90-1 ]
[ 676-58-4 ]
[ 163625-26-1 ]
3-Fluoro-2-methyl-N-[1-(2-oxo-propylcarbamoyl)-3-phenyl-propyl]-benzamide [ No CAS ]

Reference： [1]Tetrahedron Letters,1998,vol. 39,p. 6993 - 6996

8
[ 104-53-0 ]
[ 13737-04-7 ]
2-pyridyldimethyl(2-hydroxy-4-phenylbutyl)silane [ No CAS ]

Reference： [1]Tetrahedron Letters,1999,vol. 40,p. 5537 - 5540
[2]Journal of Organic Chemistry,2001,vol. 66,p. 3970 - 3976

9
[ 104-53-0 ]
[ 1779-58-4 ]
[ 26429-96-9 ]
[ 26429-97-0 ]

Reference： [1]Tetrahedron,2000,vol. 56,p. 7893 - 7902

10
[ 104-53-0 ]
[ 59159-39-6 ]
[ 131619-26-6 ]
[ 131619-25-5 ]

Reference： [1]Tetrahedron,2000,vol. 56,p. 7893 - 7902

11
[ 104-53-0 ]
[ 10009-70-8 ]
[ 131570-56-4 ]
[ 28556-81-2 ]
Boc-Phe-OH [ No CAS ]
2-(7-benzyl-4-methyl-3,6,9-trioxo-octahydro-pyrazino[1,2-a]pyrazin-2-yl)-N-(2,6-dimethyl-phenyl)-4-phenyl-butyramide [ No CAS ]

Reference： [1]Organic Letters,2000,vol. 2,p. 2615 - 2617

12
[ 104-53-0 ]
[ 25177-85-9 ]
[ 119072-54-7 ]
[ 146651-75-4 ]
N-(2,6-dimethyl-phenyl)-2-(2-indan-2-yl-benzoimidazol-1-yl)-4-phenyl-butyramide [ No CAS ]

Reference： [1]Tetrahedron Letters,2001,vol. 42,p. 4959 - 4962

13
[ 123-75-1 ]
[ 104-53-0 ]
[ 50-00-0 ]
[ 119831-72-0 ]
[ 77128-72-4 ]
1-(2-chloro-benzyl)-1H-indol-6-ylamine [ No CAS ]
p-NO₂C₆H₄OCOCl [ No CAS ]
(S)-2-[(S)-2-{3-[1-(2-Chloro-benzyl)-3-pyrrolidin-1-ylmethyl-1H-indol-6-yl]-ureido}-3-(4-methoxy-phenyl)-propionylamino]-5-guanidino-pentanoic acid (3-phenyl-propyl)-amide [ No CAS ]