[ CAS No. 1527518-33-7 ]

Name: 1527518-33-7|4-Oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxylic acid|95%
Brand: Ambeed
SKU: A532228
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Quality Control of [ 1527518-33-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1527518-33-7 ]

SDS Specification

Alternatived Products of [ 1527518-33-7 ]

Product Details of [ 1527518-33-7 ]

CAS No. :	1527518-33-7	MDL No. :	MFCD28393174
Formula :	C₇H₄N₂O₃S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NEKNKGJIFDPCPB-UHFFFAOYSA-N
M.W :	196.18 g/mol	Pubchem ID :	135741869
Synonyms :

Calculated chemistry of [ 1527518-33-7 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.2
TPSA :	111.29 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.46
Log Po/w (XLOGP3) :	0.25
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	0.15
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	0.74

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	4.29 mg/ml ; 0.0219 mol/l
Class :	Very soluble
Log S (Ali) :	-2.15
Solubility :	1.4 mg/ml ; 0.00712 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.88
Solubility :	2.57 mg/ml ; 0.0131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Safety of [ 1527518-33-7 ]

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 [ 1527518-33-7 ]

* 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 [ 1527518-33-7 ]

[ 1527518-33-7 ] Synthesis Path-Downstream 1~8

1
[ 1527518-33-7 ]
[ 1269667-58-4 ]

Yield	Reaction Conditions	Operation in experiment
	With thionyl chloride; N,N-dimethyl-formamide at 100℃; for 2h;	38.1 4-Chloro-thieno[3,2-d]pyrimidine-7-carbonyl chloride 4-Hydroxy-thieno[3,2-d]pyrimidine-7-carboxylic acid (500 mg) and a catalytic amount of Ν,Ν-dimethylformamide were added to thionyl chloride (10 mL), heated to 100°C, and stirred for 2 hrs. The reaction mixture was cooled to room temperature, vacuum distilled, and subjected to azeotropic distillation with toluene. The distillate was dried and used in a subsequent step without purification.

Reference： [1]Current Patent Assignee: HANMI PHARM CO LTD - WO2014/3483, 2014, A1 Location in patent: Page/Page column 40

2
[ 1527518-33-7 ]
[ 1527517-82-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: N,N-dimethyl-formamide; thionyl chloride / 2 h / 100 °C 2: triethylamine / dichloromethane / 4 h / 20 - 35 °C