[ CAS No. 100361-18-0 ] {[proInfo.proName]}

Name: 100361-18-0|7-Chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic Acid|98%
Brand: Ambeed
SKU: A129312
Price: 85.0 USD
Availability: InStock
Rating: 98 (35 reviews)

,{[proInfo.pro_purity]}

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

2D 3D

Structure of 100361-18-0 * 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 [ 100361-18-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 100361-18-0 ]

SDS Specification

Alternatived Products of [ 100361-18-0 ]

Product Details of [ 100361-18-0 ]

CAS No. :	100361-18-0	MDL No. :	MFCD08458865
Formula :	C₁₂H₈ClFN₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OXNZWNNMJBOZQO-UHFFFAOYSA-N
M.W :	282.65	Pubchem ID :	11055142
Synonyms :

Calculated chemistry of [ 100361-18-0 ]

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.69
TPSA :	72.19 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) :	1.6
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	1.77
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0276 mg/ml ; 0.0000975 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.63
Solubility :	0.00668 mg/ml ; 0.0000236 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.15 mg/ml ; 0.000531 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.09

Safety of [ 100361-18-0 ]

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

Application In Synthesis of [ 100361-18-0 ]

* 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 [ 100361-18-0 ]
Downstream synthetic route of [ 100361-18-0 ]

[ 100361-18-0 ] Synthesis Path-Upstream 1~7

1
[ 64-17-5 ]
[ 100361-18-0 ]
[ 96568-07-9 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1991, vol. 28, # 2, p. 541 - 543

2
[ 96568-07-9 ]
[ 100361-18-0 ]

Yield	Reaction Conditions	Operation in experiment
78%	With hydrogenchloride; water In tetrahydrofuran for 2 h; Reflux; Inert atmosphere	To a solution of ethyl 7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphtyridine-3-carboxylate (0.1g, 0.32 mmol) in THF (5 ml) was added conc.HCl (45 μL, 0.7 mmol). The reaction mixture was heated to reflux for 2 h. After completion of the reaction by TLC, reaction mixture was cooled to room temperature. The solid precipitated was filtered to give the title compound as a solid (70 mg, 78percent).

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 7, p. 2428 - 2433
[2] Journal of Medicinal Chemistry, 2002, vol. 45, # 25, p. 5564 - 5575
[3] Patent: WO2005/40164, 2005, A1, . Location in patent: Page/Page column 10-12

3
[ 99735-42-9 ]
[ 100361-18-0 ]

Reference： [1] Patent: US5281612, 1994, A,
[2] Patent: US4571396, 1986, A,
[3] Patent: US4638067, 1987, A,
[4] Patent: US4771054, 1988, A,
[5] Patent: US4663457, 1987, A,
[6] Patent: US4822801, 1989, A,
[7] Patent: EP159174, 1991, B1,

4
[ 99735-36-1 ]
[ 99735-37-2 ]
[ 100361-18-0 ]

Reference： [1] Patent: US4571396, 1986, A,
[2] Patent: EP159174, 1991, B1,

5
[ 96568-04-6 ]
[ 100361-18-0 ]

Reference： [1] Journal of Medicinal Chemistry, 2002, vol. 45, # 25, p. 5564 - 5575
[2] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 7, p. 2428 - 2433
[3] Medicinal Chemistry Research, 2015, vol. 24, # 7, p. 2986 - 2992

6
[ 96568-06-8 ]
[ 100361-18-0 ]

7
[ 96568-04-6 ]
[ 122-51-0 ]
[ 765-30-0 ]
[ 100361-18-0 ]

Reference： [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 7, p. 871 - 882

[ 100361-18-0 ] Synthesis Path-Downstream 1~88

1
[ 64-17-5 ]
[ 100361-18-0 ]
[ 96568-07-9 ]

Reference： [1]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 541 - 543

2
[ 7486-35-3 ]
[ 100361-18-0 ]
[ 134046-63-2 ]

Reference： [1]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 191 - 198

3
C₈H₁₇N₃O [ No CAS ]
[ 100361-18-0 ]
C₂₀H₂₄FN₅O₄ [ No CAS ]