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330942-05-7 molecular structure
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N-(5-chloropyridin-2-yl)-2-[4-(N,N-dimethylcarbamimidoyl)benzamido]-5-methoxybenzamide

ChemBase ID: 126139
Molecular Formular: C23H22ClN5O3
Molecular Mass: 451.90548
Monoisotopic Mass: 451.14111727
SMILES and InChIs

SMILES:
CN(C)C(=N)c1ccc(cc1)C(=O)Nc1c(cc(cc1)OC)C(=O)Nc1ncc(cc1)Cl
Canonical SMILES:
COc1ccc(c(c1)C(=O)Nc1ccc(cn1)Cl)NC(=O)c1ccc(cc1)C(=N)N(C)C
InChI:
InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)
InChIKey:
XHOLNRLADUSQLD-UHFFFAOYSA-N

Cite this record

CBID:126139 http://www.chembase.cn/molecule-126139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(5-chloropyridin-2-yl)-2-[4-(N,N-dimethylcarbamimidoyl)benzamido]-5-methoxybenzamide
IUPAC Traditional name
betrixaban
Synonyms
N-(5-Chloro-2-pyridinyl)-2-[[4-[(dimethylamino)iminomethyl]benzoyl]amino]-5-methoxybenzamide
PRT 054021
Betrixaban
CAS Number
330942-05-7
PubChem SID
162220480
PubChem CID
10275777
CHEMBL
512351
Chemspider ID
18981107
Unique Ingredient Identifier
74RWP7W0J9
Wikipedia Title
Betrixaban

DATA SOURCES

DATA SOURCES

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TRC
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.1977825  H Acceptors
H Donor LogD (pH = 5.5) 1.030337 
LogD (pH = 7.4) 1.3280587  Log P 2.7310424 
Molar Refractivity 138.2914 cm3 Polarizability 46.445236 Å3
Polar Surface Area 107.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - B329500 external link
A novel anticoagulant. An oral direct inhibitor of factor Xa (FXa) for use in the prevention of venous thromboembolism (VTE).

REFERENCES

REFERENCES

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  • • Turpie, A.G.G. et al.: Thromb. Haemost., 101, 68 (2009)
  • • Gomez-Outes, A. et al.: Curr. Vasc. Pharmacol., 7, 309 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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