[ CAS No. 3443-45-6 ] {[proInfo.proName]}

Name: 3443-45-6|1-Pyrenebutyric acid|95%
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Quality Control of [ 3443-45-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 3443-45-6 ]

SDS Specification

Alternatived Products of [ 3443-45-6 ]

Product Details of [ 3443-45-6 ]

CAS No. :	3443-45-6	MDL No. :	MFCD00004141
Formula :	C₂₀H₁₆O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QXYRRCOJHNZVDJ-UHFFFAOYSA-N
M.W :	288.34	Pubchem ID :	76977
Synonyms :

Calculated chemistry of [ 3443-45-6 ]

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.15
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.3
TPSA :	37.3 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	5.15
Log Po/w (WLOGP) :	4.99
Log Po/w (MLOGP) :	4.33
Log Po/w (SILICOS-IT) :	5.26
Consensus Log Po/w :	4.46

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.15
Solubility :	0.00206 mg/ml ; 0.00000714 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.68
Solubility :	0.000604 mg/ml ; 0.0000021 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.17
Solubility :	0.0000197 mg/ml ; 0.0000000684 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

Safety of [ 3443-45-6 ]

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 [ 3443-45-6 ]

* 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 [ 3443-45-6 ]
Downstream synthetic route of [ 3443-45-6 ]

[ 3443-45-6 ] Synthesis Path-Upstream 1~11

1
[ 7499-60-7 ]
[ 3443-45-6 ]

Yield	Reaction Conditions	Operation in experiment
71%	Stage #1: With potassium hydroxide; hydrazine In diethylene glycol for 2 h; Heating / reflux Stage #2: With hydrogenchloride In water; diethylene glycol at 0℃;	1 g (2.78 mmol) of 4-oxo-4-(pyrene-1-yl)-butyric acid was dissolved in 30 ml diethylene glycol and 0.5 9 (10 mmol) of hydrazine hydrate as well as 0.56 g (10 mmol) of KOH added thereto. The reaction solution was heated under reflux for 2 hours and then poured onto iced hydrochloric acid (25percent), forming a yellow precipitate. Filtration of the solid and recrystallization from EtOH yielded 570 mg (71percent) of 4-(pyrene-1-yl)-butyric acid.M (C₂₀H₁₆O₂)=288 g/molEI-MS: m/z (percent)=289 (16) [MH⁺], 288 (62) [M], 216 (20), 215 (100), 213 (11). HR-EI-MS C₂₀H₁₆O₂): calc.: 288.1150; found: 288.1150. ¹H-NMR ([D₆]-DMSO): δ (ppm)=8.50-7.92 (9H, m, CH_arom), 3.36 (2H, m, CH₂C₁₆H₉), 2.41 (2H, m, CH₂CO₂H), 2.04 (2H, m, CH₂). ¹H-NMR (CDCl₃): δ (ppm)=8.32-7.86 (9H, m, CH_arom), 3.42 (2H, t, CH₂C₁₆H₉, ³J_HH=7.57 Hz), 2.51 (2H, t, CH₂CO₂H, ³J_HH=7.00 Hz), 2.23 (2H, m, CH₂, ³J_HH=7.57 Hz, ³J_HH=7.00 Hz). ¹³C-NMR ([D₆]-DMSO): δ(ppm)=174.74 (1 CO), 136.39-123.39 (9 CH_arom, 7 C_arom), 33.64-26.98 (1 CH₂CO₂H, 2 CH₂). ¹³C-NMR (CDCl₃): δ (ppm)=177.48 (1 CO), 135.25-123.04 (9 CH_arom, 7 C_arom), 33.21-26.46 (1 CH₂CO₂H, 2 CH₂). IR (KBr): {tilde over (ν)} (cm^-1)=3447w, 3037w, 2950m, 2934w, 2874w, 1695s, 1431w, 1275m, 1206m, 918w, 846s, 711w.

Reference： [1] Patent: US7301043, 2007, B2, . Location in patent: Page/Page column 7-8
[2] ACS Catalysis, 2016, vol. 6, # 11, p. 7398 - 7408
[3] New Journal of Chemistry, 2008, vol. 32, # 8, p. 1438 - 1448
[4] Journal of the American Chemical Society, 1941, vol. 63, p. 1682,1684
[5] Justus Liebigs Annalen der Chemie, 1937, vol. 531, p. 1,128
[6] Bulletin de la Societe Chimique de France, 1936, vol. <5> 3, p. 1139,1145
[7] Journal of the American Chemical Society, 1935, vol. 57, p. 782
[8] Journal of the Chemical Society, 1933, p. 398,401[9] Chemistry and Industry (London, United Kingdom), 1936, p. 843
[10] Chemische Berichte, 1935, vol. 68, p. 1079,1082
[11] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1935, vol. <6> 21, p. 128,131
[12] Journal of the Chemical Society, 1956, p. 2379
[13] Chemische Berichte, 1965, vol. 98, p. 208 - 221

2
[ 129-00-0 ]
[ 3443-45-6 ]

Reference： [1] Journal of the Chemical Society, 1933, p. 398,401[2] Chemistry and Industry (London, United Kingdom), 1936, p. 843
[3] Chemische Berichte, 1935, vol. 68, p. 1079,1082
[4] Journal of the American Chemical Society, 1941, vol. 63, p. 1682,1684
[5] Bulletin de la Societe Chimique de France, 1936, vol. <5> 3, p. 1139,1145
[6] Journal of the Chemical Society, 1933, p. 398,401[7] Chemistry and Industry (London, United Kingdom), 1936, p. 843
[8] Chemische Berichte, 1935, vol. 68, p. 1079,1082
[9] Chemische Berichte, 1965, vol. 98, p. 208 - 221
[10] ACS Catalysis, 2016, vol. 6, # 11, p. 7398 - 7408
[11] Patent: US7301043, 2007, B2,

3
[ 70570-29-5 ]
[ 3443-45-6 ]

Reference： [1] Synlett, 2004, # 13, p. 2391 - 2393

4
[ 59275-39-7 ]
[ 3443-45-6 ]