CAS 503614-92-4 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 (HCID 22240440)

基本情報

CAS: 503614-92-4
標準SMILES: COc1ccc(-n2nc(C(=O)O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
InChIKey: PPUHOTDYJQGTAE-UHFFFAOYSA-N
分子式: C25H24N4O5
平均分子量: 460.5 g/mol
単同位体質量: 460.17466988

名称と識別子

優先名称: 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
IUPAC: 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid
現地名: 1-(4-メトキシフェニル)-7-オキソ-6-(4-(2-オキソピペリジン-1-イル)フェニル)-4,5,6,7-テトラヒドロ-1H-ピラゾロ[3,4-C]ピリジン-3-カルボン酸
英語名: 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
分子式: C25H24N4O5
分子量: 460.48

名称と別名

503614-92-41-(4-Methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acidApixaban acidVKR3573LDM1-(4-Methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acidDTXSID706237251-(4-Methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo(3,4-c)pyridine-3-carboxylic acidRefChem:1054435DTXCID60574479MFCD223766571-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylic acidApixaban carboxylic acid

名称をさらに表示

1-(4-メトキシフェニル)-7-オキソ-6-(4-(2-オキソピペリジン-1-イル)フェニル)-4,5,6,7-テトラヒドロ-1H-ピラゾロ[3,4-C]ピリジン-3-カルボン酸TECO-010Apixaban-5BMS-589154-01Apixaban impurity 01Apixaban Impurity SSAPIXABAN ACID IMP PURE

物性

構造計算による物性

XLogP: 2.9
極性表面積: 105 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 5
重原子数: 34
形式電荷: 0
複雑度: 777

物理化学的性質

融点: 125 °C · >125°C (dec.)
沸点: 807.2 · 807.2±65.0 °C(Predicted)
比重(密度): 1.42 · 1.42
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム（わずかに）
酸解離定数(Pka): 3.51 · 3.51±0.20(Predicted)
外見: 個体
色: ライトオレンジ
InChIKey: PPUHOTDYJQGTAE-UHFFFAOYSA-N
SMILES: C1(=O)N(C2=CC=C(N3CCCCC3=O)C=C2)CCC2C(C(O)=O)=NN(C3=CC=C(OC)C=C3)C1=2

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

安全データ

注意喚起語: 警告
危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

化学と産業

応用分野

使用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 is an intermediate of the synthesis of Apixaban (A726700) which is an inhibitor of blood coagulation factor Xa.