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

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 503614-92-4
표준 SMILES: COc1ccc(-n2nc(C(=O)O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
InChIKey: PPUHOTDYJQGTAE-UHFFFAOYSA-N
분자식: C25H24N4O5
평균 분자량: 460.5 g/mol
단동위원소 질량: 460.17466988

이름 및 식별자

우선 이름: 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
영어명: 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
분자식: C25H24N4O5
분자량: 460.48

이름 및 동의어

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

이름 더 보기

TECO-010Apixaban-5BMS-589154-01Apixaban impurity 01Apixaban Impurity SSAPIXABAN ACID IMP PURE

Apixaban Impurity Bms-5914551H-Pyrazolo[3,4-c]pyridine-3-carboxylic acid, 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxo-1-piperidinyl)phenyl]-Apixaban impurity EApixaban carboxylic acid impurityPPUHOTDYJQGTAE-UHFFFAOYSA-NApixaban Acid ImpurityCID 22240440FT-0742544

데이터베이스 식별자

CAS: 503614-92-4
PubChem CID: 22240440
DTXSID: DTXSID70623725
UNII: VKR3573LDM
EC Number: 182-712-2

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 105 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 5
무거운 원자 수: 34
형식 전하: 0
복잡도: 777

물리화학적 성질

녹는점: 125 °C · >125°C (dec.)
끓는 점: 807.2 · 807.2±65.0 °C(Predicted)
밀도: 1.42 · 1.42
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨)
산도 계수 (pKa): 3.51 · 3.51±0.20(Predicted)
물리적 상태: 고체
색상: 밝은 오렌지색
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

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

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%)

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

응용 분야

용도1-(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.