CAS 503614-91-3 ethyl 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxo-1-piperidinyl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylate (HCID 22240488)

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Basic information

CAS: 503614-91-3
Standard SMILES: CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(N3CCCCC3=O)cc1)C2=O
InChIKey: PULNLYVCJSOXKS-UHFFFAOYSA-N
Molecular formula: C27H28N4O5
Average molar mass: 488.5 g/mol
Monoisotopic mass: 488.20597

Names & identifiers

Preferred name: ethyl 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxo-1-piperidinyl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylate
IUPAC: ethyl 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
English name: 1-(4-Methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid ethyl ester
Molecular formula: C27H28N4O5
Molecular weight: 488.54

Names & synonyms

ethyl 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylateEC 700-890-7Ethyl 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxo-1-piperidinyl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo(3,4-C)pyridine-3-carboxylateethyl 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxo-1-piperidinyl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylateEthyl 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylateEthyl 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo(3,4-c)pyridine-3-carboxylateRefChem:593254700-890-7503614-91-31-(4-Methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid ethyl esterApixaban Impurity 9APIXABAN V

Show more names

Apixaban Ester ImpurityApixaban Ethyl ester Impurity

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 94 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 7
Heavy atoms: 36
Formal charge: 0
Complexity: 808

Physicochemical properties

Melting point: 175 · 175 - 180°C
Boiling point: 758.7 · 758.7±60.0 °C(Predicted)
Density: 1.34 · 1.34
vapor pressure: 0.001 Pa · 0.001Pa at 25℃
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: 0.78 · 0.78±0.20(Predicted)
form: Solid
color: White to Pale Beige
InChI: InChI=1S/C27H28N4O5/c1-3-36-27(34)24-22-15-17-30(19-9-7-18(8-10-19)29-16-5-4-6-23(29)32)26(33)25(22)31(28-24)20-11-13-21(35-2)14-12-20/h7-14H,3-6,15-17H2,1-2H3
InChIKey: PULNLYVCJSOXKS-UHFFFAOYSA-N
SMILES: C1(=O)N(C2=CC=C(N3CCCCC3=O)C=C2)CCC2C(C(OCC)=O)=NN(C3=CC=C(OC)C=C3)C1=2
LogP: 172 at · 172 at 22.8℃
FDA UNII: 9 LMP4ZJ6N · Q9LMP4ZJ6N
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 3 items

H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationStatus: Active Update: 26-07-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/20591

Hazard Classes and CategoriesAquatic Chronic 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H412
REACH Registrations: Active
Precautionary statements: P273-P501

Chemistry & industry

Applications · 1 item

UsesApixaban V is a derivative of Apixaban (A726700), a potent, direct, selective, and orally active inhibitor of coagulation factor Xa. It is a potential new oral coagulant that may be useful prevention of venous thromboembolism in total hip, knee replacement orthopedic surgery and stroke in treatment of patient with venous thromboembolic disorder or with atrial fibrillation