[ CAS No. 27311-65-5 ] {[proInfo.proName]}

Name: 27311-65-5|1-(Chloromethyl)isoquinoline|95%
Brand: Ambeed
SKU: A375154
Rating: 95 (25 reviews)

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type	HazMat fee for 500 gram (Estimated)
Excepted Quantity	USD 0.00
Limited Quantity	USD 15-60
Inaccessible (Haz class 6.1), Domestic	USD 80+
Inaccessible (Haz class 6.1), International	USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic	USD 100+
Accessible (Haz class 3, 4, 5 or 8), International	USD 200+

DV 2D 3D

3d Animation Molecule Structure of 27311-65-5

Structure of 27311-65-5 * Storage: {[proInfo.prStorage]}

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

For Research Only 110K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 27311-65-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 27311-65-5 ]

SDS Specification

Alternatived Products of [ 27311-65-5 ]

Product Details of [ 27311-65-5 ]

CAS No. :	27311-65-5	MDL No. :	MFCD09701302
Formula :	C₁₀H₈ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LSNWNTHKHQTQMT-UHFFFAOYSA-N
M.W :	177.63	Pubchem ID :	13221031
Synonyms :

Calculated chemistry of [ 27311-65-5 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.51
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) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.146 mg/ml ; 0.000821 mol/l
Class :	Soluble
Log S (Ali) :	-2.45
Solubility :	0.634 mg/ml ; 0.00357 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.72
Solubility :	0.00339 mg/ml ; 0.0000191 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Safety of [ 27311-65-5 ]

Signal Word:	Danger	Class:	6.1,8
Precautionary Statements:	P260-P264-P270-P271-P280-P301+P310-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P311-P312-P321-P322-P330-P361-P363-P403+P233-P405-P501	UN#:	2928
Hazard Statements:	H301-H311-H314-H331	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 27311-65-5 ]

* 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 [ 27311-65-5 ]

[ 27311-65-5 ] Synthesis Path-Downstream 1~34

1
[ 1721-93-3 ]
[ 27311-65-5 ]
[ 88237-16-5 ]

Reference： [1]Synthesis,1984,p. 676 - 679

2
[ 533-75-5 ]
[ 27311-65-5 ]
2-(isoquinolin-1-ylmethoxy)-cyclohepta-2,4,6-trienone [ No CAS ]

Reference： [1]Synthesis,1999,p. 1149 - 1154

3
[ 1721-93-3 ]
[ 27311-65-5 ]

Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 17,p. 3403 - 3408
[2]Journal of Medicinal Chemistry,2005,vol. 48,p. 1367 - 1383

4
[ 27311-65-5 ]
[ 202931-74-6 ]
3-phenyl-6-(isoquinolin-1-yl)methyloxy-7,8,9,10-tetrahydro-(7,10-ethano)-1,2,4-triazolo[3,4-a]phthalazine [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 1367 - 1383

5
[ 7283-41-2 ]
[ 27311-65-5 ]
S-(1-isoquinolyl-methyl)-2-mercapto-benzoic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 17 Following the procedure described in Example 16 but starting from 1.8 g. of <strong>[27311-65-5]1-chloromethyl-isoquinoline</strong> and 1.54 g. of thiosalicylic acid, 1.1 g. of S-(1-isoquinolyl-methyl)-2-mercapto-benzoic acid are obtained, melting at 170 to 172 C. Analysis for C17 H13 NO2 S (295.35): calculated: S, 10.86%. found: S, 10.50%.

Reference： [1]Patent: US4373104,1983,A

6
[ 27311-63-3 ]
[ 27311-65-5 ]

Yield	Reaction Conditions	Operation in experiment
90%		Preparation of 1-chloromethyl-isoquinoline 1g; An excess of thionyl chloride (1.8 mL; 25 mmol) was dropwise added to a stirred ice-cold solution of 1-hydroxymethyl-isoquinoline 1f (2.0 g; 12.6 mmol) in CHCl3 during 30 min. The reaction medium was poured into an ice (100 g)-water (50 mL)-NH4OH (10 mL) mixture and then stirred during 20 min. The organic layer was collected, dried over anhydrous MgSO4 and evaporated under reduced pressure. The resulting oil was purified by flash chromatography (Me2CO) to afford a white solid (2 g); yield, 90%1H-NMR (CDCl3) δ 5.18 (s, 2H), 7.68-7.76 (m, 3H), 7.88 (d, 1H, J=8.1 Hz), 8.27 (d, 1H, J=7.8 Hz), 8.49 (d, 1H, J=5.7 Hz)

Reference： [1]Patent: US2009/93517,2009,A1 .Location in patent: Page/Page column 7-8

7
[ 27311-63-3 ]
[ 27311-65-5 ]
[ 950853-47-1 ]

Yield	Reaction Conditions	Operation in experiment
68%	With sodium hydride; In N,N-dimethyl-formamide; at 20℃; for 2h;	Preparation of 1,1'-bis(1-isoquinolyl)-dimethylether 2v; A solution of 1-hydroxymethyl-isoquinoline 1f (0.62 g; 3.9 mmol) and <strong>[27311-65-5]1-chloromethyl-isoquinoline</strong> 1 g (0.7 g; 3.9 mmol) in DMF (15 mL) was added dropwise to a stirred suspension of sodium hydride (0.16 g; 3.9 mmol) in DMF (15 mL) at room temperature. The reaction medium was stirred for 2 h and poured into water (200 mL). The aqueous solution was extracted with CHCl2 (3×50 ml). The organic layers were dried over anhydrous MgSO4 and evaporated under reduced pressure to afford oil. This oil was purified by flash chromatography (Me2CO) to afford a cream solid (0.8 g); yield 68%1H-NMR (CDCl3) δ 5.40 (s, 4H), 7.58 (t, 2H, J=7.6 Hz), 7.68 (d, 2H, J=5.8 Hz), 7.72 (t, 2H, J=7.6 Hz), 7.85 (d, 2H, J=8.2 Hz), 8.33 (d, 2H, J=8.4 Hz), 8.50 (d, 2H, J=5.8 Hz)

Reference： [1]Patent: US2009/93517,2009,A1 .Location in patent: Page/Page column 10

8
[ 27311-65-5 ]
[ 1355450-12-2 ]

Reference： [1]Inorganic Chemistry,2012,vol. 51,p. 1859 - 1865

9
[ 27311-65-5 ]
[ 40615-08-5 ]

Reference： [1]Inorganic Chemistry,2012,vol. 51,p. 1859 - 1865

10
[ 27311-65-5 ]
[ 40615-08-5 ]
[ 1355450-12-2 ]

Reference： [1]Inorganic Chemistry,2012,vol. 51,p. 1859 - 1865

11
[ 27311-65-5 ]
[ 1074-82-4 ]
[ 1355450-11-1 ]

Reference： [1]Inorganic Chemistry,2012,vol. 51,p. 1859 - 1865

12
[ 27311-65-5 ]
[ 616-29-5 ]
[ 1453102-44-7 ]

Reference： [1]Inorganic Chemistry,2013,vol. 52,p. 10223 - 10225

13
trans-1,2-Diaminocyclohexane [ No CAS ]
[ 27311-65-5 ]
N,N,N′,N′-tetrakis(1-isoquinolylmethyl)-trans-1,2-cyclohexanediamine [ No CAS ]

Reference： [1]Dalton Transactions,2013,vol. 42,p. 9688 - 9698

14
[ 67-66-3 ]
[ 27311-65-5 ]
[ 4730-54-5 ]
N,N′,N″-Tris(1-isoquinolylmethyl)-1,4,7-triazacyclononane*0.4CHCl3 [ No CAS ]

Reference： [1]Dalton Transactions,2014,vol. 43,p. 1684 - 1690

15
[ 27311-65-5 ]
N,N′,N″-tris(1-isoquinolylmethyl)-1,4,7-triazacyclononanezinc(II) perchlorate [ No CAS ]

Reference： [1]Dalton Transactions,2014,vol. 43,p. 1684 - 1690

16
[ 57260-73-8 ]
[ 27311-65-5 ]
[ 1615717-14-0 ]