[ CAS No. 5430-45-5 ] {[proInfo.proName]}

Name: 5430-45-5|5-Chloroisoquinoline|95%
Brand: Ambeed
SKU: A493591
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Quality Control of [ 5430-45-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 5430-45-5 ]

SDS Specification

Alternatived Products of [ 5430-45-5 ]

Product Details of [ 5430-45-5 ]

CAS No. :	5430-45-5	MDL No. :	MFCD02683295
Formula :	C₉H₆ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PJHSMEMFNSINJE-UHFFFAOYSA-N
M.W :	163.60	Pubchem ID :	224933
Synonyms :

Calculated chemistry of [ 5430-45-5 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.75
TPSA :	12.89 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) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	2.73
Log Po/w (WLOGP) :	2.89
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	2.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.0926 mg/ml ; 0.000566 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.362 mg/ml ; 0.00221 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.31
Solubility :	0.00807 mg/ml ; 0.0000493 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.09

Safety of [ 5430-45-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 5430-45-5 ]

* 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.

Upstream synthesis route of [ 5430-45-5 ]
Downstream synthetic route of [ 5430-45-5 ]

[ 5430-45-5 ] Synthesis Path-Upstream 1~6

1
[ 7664-93-9 ]
[ 34784-06-0 ]
[ 5430-45-5 ]

Reference： [1] Canadian Journal of Research, Section B: Chemical Sciences, 1949, vol. 27, p. 161,166

2
[ 119-65-3 ]
[ 5430-45-5 ]
[ 73075-59-9 ]

Yield	Reaction Conditions	Operation in experiment
45%	at 0 - 10℃; for 24 h;	To mechanically stirred concd H 2 SO 4 (100 mL), isoquinoline (1; 12.9 g,0.1 mol, 1.0 equiv) was slowly added at 0 °C. During intensive stirringTCCA (12.8 g, 55 mmol, 1.65 equiv) was then added in 4 portionswhile the reaction temperature was kept at 10 °C. The mixture wasthen stirred at 10 °C and followed by GC-MS. After 24 h the reactionmixture was poured onto crushed ice (ca. 200 g) and the precipitatewas filtered. The pH of the filtrate was adjusted to 2 with concd aqNH 3 solution with extensive cooling. The slurry was then filtered. Thefiltrate was extracted with toluene (6 × 75 mL) to remove the sideproduct, 5,8-dichloroisoquinoline (16). The aqueous phase was fur-ther basified with concd aq NH 3 solution until pH 6 was reached. Atthis point the precipitate was filtered, washed with H 2 O, and dried inair. Finally, the filtrate was recrystallized from methylcyclohexane toafford 15.Yield: 7.60 g (45percent); mp 70–72 °C.IR (ATR): 1580, 1489, 1371, 1267, 1204, 1140, 1065, 984, 822, 750,687, 628, 536 cm –1 .1 H NMR (400 MHz, CDCl 3 ): δ = 9.27 (s, 1 H), 8.64 (d, J = 6.0 Hz, 1 H),8.02 (d, J = 6.0 Hz, 1 H), 7.90 (d, J = 8.2 Hz, 1 H), 7.77 (d, J = 7.5 Hz, 1 H),7.53 (t, J = 7.8 Hz, 1 H).13 C NMR (100 MHz, CDCl 3 ): δ = 152.4, 143.9, 133.7, 131.0, 130.3,129.4, 127.3, 126.7, 116.9.

Reference： [1] Synthesis (Germany), 2018, vol. 50, # 11, p. 2181 - 2190

3
[ 1125-60-6 ]
[ 5430-45-5 ]

Reference： [1] Journal of Medicinal Chemistry, 2005, vol. 48, # 15, p. 4972 - 4982

4
[ 607-32-9 ]
[ 5430-45-5 ]

Reference： [1] Journal of Medicinal Chemistry, 2005, vol. 48, # 15, p. 4972 - 4982

5
[ 587-04-2 ]
[ 5430-45-5 ]

Reference： [1] Canadian Journal of Research, Section B: Chemical Sciences, 1949, vol. 27, p. 161,166

6
[ 7664-93-9 ]
[ 34784-06-0 ]
[ 5430-45-5 ]

Reference： [1] Canadian Journal of Research, Section B: Chemical Sciences, 1949, vol. 27, p. 161,166

[ 5430-45-5 ] Synthesis Path-Downstream 1~69

1
[ 5430-45-5 ]
[ 58142-95-3 ]

Reference： [1]Canadian Journal of Research, Section B: Chemical Sciences,1949,vol. 27,p. 161,166

2
(3-chloro-benzylidenamino)-acetaldehyde diethylacetal [ No CAS ]
[ 34784-06-0 ]
[ 5430-45-5 ]

Reference： [1]Gazzetta Chimica Italiana,1959,vol. 89,p. 2222,2226
[2]Gazzetta Chimica Italiana,1959,vol. 89,p. 2222,2226

3
[ 5430-45-5 ]
[ 73075-43-1 ]

Reference： [1]Journal of Medicinal Chemistry,1980,vol. 23,p. 506 - 511

5
diazonium salt from <5>isoquinolylamine [ No CAS ]
[ 5430-45-5 ]

Reference： [1]Canadian Journal of Research, Section B: Chemical Sciences,1949,vol. 27,p. 161,166

6
[ 7664-93-9 ]
(3-chloro-benzylidenamino)-acetaldehyde diethylacetal [ No CAS ]
[ 34784-06-0 ]
[ 5430-45-5 ]

Reference： [1]Canadian Journal of Research, Section B: Chemical Sciences,1949,vol. 27,p. 161,166

7
[ 1125-60-6 ]
[ 5430-45-5 ]