[ CAS No. 16081-45-1 ] {[proInfo.proName]}

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Quality Control of [ 16081-45-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 16081-45-1 ]

SDS Specification

Alternatived Products of [ 16081-45-1 ]

Product Details of [ 16081-45-1 ]

CAS No. :	16081-45-1	MDL No. :	MFCD03695459
Formula :	C₈H₉NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DMLRSJNZORFCBD-UHFFFAOYSA-N
M.W :	151.16	Pubchem ID :	11788387
Synonyms :

Calculated chemistry of [ 16081-45-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.72
TPSA :	44.48 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	0.96
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	1.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	2.48 mg/ml ; 0.0164 mol/l
Class :	Very soluble
Log S (Ali) :	-1.48
Solubility :	4.99 mg/ml ; 0.033 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	1.34 mg/ml ; 0.00887 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Safety of [ 16081-45-1 ]

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

Application In Synthesis of [ 16081-45-1 ]

* 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 [ 16081-45-1 ]

[ 16081-45-1 ] Synthesis Path-Downstream 1~11

1
[ 821-48-7 ]
[ 16081-45-1 ]
[ 98224-03-4 ]

Yield	Reaction Conditions	Operation in experiment
51%	In chlorobenzene;Reflux;	Intermediate 61:[0213] Bis(2-chloroethyl)amine hydrochloride salt (452 mg, 2.54 mmol) was added to a solution of intermediate 60 (320 mg, 2.12 mmol) in chlorobenzene (4 mL) and the mixture was heated to reflux and stirred overnight. The solvent was removed under reduced pressure and the residue was purified by flash chromatography on silica gel column (DCM:MeOH=30: 1-20:1), followed by a wash with EtOAc, to give l-(2,3-dihydrobenzo[b][l,4]dioxin-5-yl)piperazine (intermediate 61) (236 mg, 51%). HPLC: 99%, T 1.673 min. MS (ESI) m/z 221.1 [M + H]+.
	With sodium hydroxide; In chlorobenzene;	A stirred mixture of <strong>[16081-45-1]1,4-benzodioxan-5-amine</strong> (21.6 g; prepared by basification of the above hydrochloride salt), bis(2-chloroethyl)amine monohydrochloride (25 g) and chlorobenzene (250 ml) was heated under reflux for 72 hours, then the solvent was removed in vacuo. The residue was diluted with water (250 ml), basified by the addition of 5M aqueous sodium hydroxide solution, and the product was extracted into ethyl acetate (5*100 ml). The extracts were dried (MgSO4), and the solvent removed in vacuo to give 1-(1,4-benzodioxan-5-yl)piperazine as a brown oil (29.2 g).
	In sodium hydroxide; chlorobenzene;	EXAMPLE 14 1-(2,3-Dihydro-1,4-benzodioxin-5-yl)piperazine The solution of the product of example 13 (1.50 g, 0.010 mol) and bis(2-chloroethyl)amine hydrochloride (1.77 g 0.01 mol) in chlorobenzene (20 ml) was heated under reflux for 24 h, cooled to room temperature and evaporated in vacuo. The white solid was dissolved in aqueous sodium hydroxide (100 ml) and extracted into ethyl acetate (3*50 ml). The extracts were dried (MgSO4) and evaporated in vacuo to give the product (2.00 g).

In sodium hydroxide; chlorobenzene;

EXAMPLE 3 1-(2,3-Dihydro-1,4-benzodioxin-5-yl)piperazine A solution of the product of Example 2 (1.50 g, 0.010 mol) and bis(2-chloroethyl)amine hydrochloride (1.77 g 0.01 mol) in chlorobenzene (20 ml) was heated under reflux for 24 h, cooled to room temperature and evaporated in vacuo. The white solid was dissolved in aqueous sodium hydroxide (100 ml) and extracted into ethyl acetate (3*50 ml). The extracts were dried (MgSO4) and evaporated in vacuo to give the product (2.00 g).

Reference： [1]Organic Letters,2022,vol. 24,p. 441 - 445
[2]Patent: WO2012/3418,2012,A2 .Location in patent: Page/Page column 97
[3]Journal of Medicinal Chemistry,1995,vol. 38,p. 4044 - 4055
[4]Patent: US6114334,2000,A
[5]Patent: US6127357,2000,A
[6]Patent: US5710149,1998,A

2
[ 16081-45-1 ]
N-benzyliminodipropionic acid [ No CAS ]
[ 184951-65-3 ]

Reference： [1]Journal of medicinal chemistry,1997,vol. 40,p. 300 - 312

3
[ 16081-45-1 ]
4-carbamoyl-1-(2,4-dinitrophenyl)pyridinium chloride [ No CAS ]
1-(1,4-benzodioxan-5-yl)-4-carbamoylpyridinium chloride [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 3342 - 3355

4
[ 379228-48-5 ]
[ 16081-45-1 ]
(2,3-dihydro-benzo[1,4]dioxin-5-yl)-[7-methoxy-5-(1-methyl-piperidin-4-yloxy)-quinazolin-4-yl]-amine [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 6465 - 6488

5
[ 16081-45-1 ]
9-oxo-2,3,6,9-tetrahydro-[1,4]dioxino[2,3-<i>g</i>]quinoline-8-carboxylic acid [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 6443 - 6450

6
[ 16081-45-1 ]
[ 36820-59-4 ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 6443 - 6450

7
[ 16081-45-1 ]
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(indan-2-yl)piperazine [ No CAS ]