[ CAS No. 13623-87-5 ] {[proInfo.proName]}

Name: 13623-87-5|1,2,3,4-Tetrahydro-1,8-naphthyridine|95%
Brand: Ambeed
SKU: A757226
Price: 45.0 USD
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3d Animation Molecule Structure of 13623-87-5

Structure of 13623-87-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 13623-87-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 13623-87-5 ]

SDS Specification

Alternatived Products of [ 13623-87-5 ]

Product Details of [ 13623-87-5 ]

CAS No. :	13623-87-5	MDL No. :	MFCD08234598
Formula :	C₈H₁₀N₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZCZVGQCBSJLDDS-UHFFFAOYSA-N
M.W :	134.18	Pubchem ID :	13047367
Synonyms :

Calculated chemistry of [ 13623-87-5 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.14
TPSA :	24.92 Å²

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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.07 mg/ml ; 0.00797 mol/l
Class :	Soluble
Log S (Ali) :	-1.69
Solubility :	2.72 mg/ml ; 0.0203 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.18 mg/ml ; 0.00134 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Safety of [ 13623-87-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 13623-87-5 ]

* 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 [ 13623-87-5 ]
Downstream synthetic route of [ 13623-87-5 ]

[ 13623-87-5 ] Synthesis Path-Upstream 1~5

1
[ 64-17-5 ]
[ 23612-57-9 ]
[ 13623-87-5 ]

Reference： [1] Organic Letters, 2015, vol. 17, # 16, p. 4054 - 4057

2
[ 254-60-4 ]
[ 13623-87-5 ]

Reference： [1] Patent: WO2006/76644, 2006, A2, . Location in patent: Page/Page column 177
[2] Patent: EP1226138, 2004, B1,

3
[ 2859-67-8 ]
[ 13623-87-5 ]

Reference： [1] Patent: US3960876, 1976, A,

4
[ 1756-68-9 ]
[ 13623-87-5 ]

Reference： [1] Monatshefte fuer Chemie, 1931, vol. 58, p. 234

5
[ 59514-89-5 ]
[ 13623-87-5 ]

Reference： [1] Monatshefte fuer Chemie, 1931, vol. 58, p. 234

[ 13623-87-5 ] Synthesis Path-Downstream 1~24

1
[ 1756-68-9 ]
[ 13623-87-5 ]

Reference： [1]Monatshefte fur Chemie,1931,vol. 58,p. 234

4
[ 13623-87-5 ]
[ 24424-99-5 ]
[ 335030-36-9 ]

Yield	Reaction Conditions	Operation in experiment
76%	With ammonium chloride; In tetrahydrofuran;	b) 1-(tert-Butoxycarbonyl)-<strong>[13623-87-5]1,2,3,4-tetrahydro-1,8-naphthyridine</strong> To a solution of <strong>[13623-87-5]1,2,3,4-tetrahydro-1,8-naphthyridine</strong> (1.04 g, 7.68 mmole) and di-tert-butyl dicarbonate (2.01 g, 9.22 mmole) in dry THF (40 mL) was added a solution of LiHMDS in THF (1.0 M, 9.22 mL, 9.22 mmole) dropwise at 0C. After 30 min the mixture was quenched with saturated NH4Cl and extracted with EtOAc (3x). The combined organic layers were dried (MgSO4), filtered, and concentrated. Flash chromatography on silica gel (40% EtOAc/hexanes) gave the title compound (1.37 g, 76% over 2 steps) as an orange oil which solidified under vacuum: 1H NMR (400 MHz, CDCl3) delta 8.33 (m, 1 H), 7.37 (m, 1 H), 6.94 (m, 1 H), 3.77 (m, 2 H), 2.75 (t, J = 6.5 Hz, 2 H), 1.93 (m, 2 H), 1.54 (s, 9 H).

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 1627 - 1635
[2]Patent: EP1226138,2004,B1

5
[ 13623-87-5 ]
[ 335030-42-7 ]