4-[(3-Chloro-4-methoxybenzyl)amino]-2-[(2S)-2-(hydroxymethyl)-pyrrolidin-1-yl]pyrimidine-5-carboxylic acid

HCID 67119335CAS 330785-84-7
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)O)cc1Cl
InChIKey
KJYHORVTWSYSQP-LBPRGKRZSA-N
분자식
C18H21ClN4O4
평균 분자량
392.8 g/mol
단동위원소 질량
392.12513283

이름 및 식별자

우선 이름
4-[(3-Chloro-4-methoxybenzyl)amino]-2-[(2S)-2-(hydroxymethyl)-pyrrolidin-1-yl]pyrimidine-5-carboxylic acid
IUPAC
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid
영어명
5-PyriMidinecarboxylic acid, 4-[[(3-chloro-4-Methoxyphenyl)Methyl]aMino]-2-[(2S)-2-(hydroxyMethyl)- 1-pyrrolidinyl]-
분자식
C18H21ClN4O4
분자량
392.84

이름 및 동의어

4-[[(3-Chloro-4-methoxyphenyl)methyl]amino]-2-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-5-pyrimidinecarboxylic acidEC 807-887-04-((3-Chloro-4-methoxybenzyl)amino)-2-((2S)-2-(hydroxymethyl)-pyrrolidin-1-yl)pyrimidine-5-carboxylic acid4-[(3-Chloro-4-methoxybenzyl)amino]-2-[(2S)-2-(hydroxymethyl)-pyrrolidin-1-yl]pyrimidine-5-carboxylic acid4-(((3-Chloro-4-methoxyphenyl)methyl)amino)-2-((2S)-2-(hydroxymethyl)-1-pyrrolidinyl)-5-pyrimidinecarboxylic acidRefChem:509190807-887-0330785-84-7(S)-4-((3-Chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylic acid5-PyriMidinecarboxylic acid, 4-[[(3-chloro-4-Methoxyphenyl)Methyl]aMino]-2-[(2S)-2-(hydroxyMethyl)- 1-pyrrolidinyl]-Avanafil Impurity N(S)-4-(3-chloro-4-methoxybenzylamino)-5-carboxy-2-(2-hydroxymethyl-1-pyrrolidinyl)pyrimidine
이름 더 보기
Avanafil IIRSYY（Lifitegrast)-6Avanafil intermediate(S)-4-(3-Chloro-4-methoxybenzylamino)-5-carboxy-2-(2-hydroxy...5-PYRIMIDINECARBOXYLIC ACID, 4-[[(3-CHLORO-4-METHOXYPHENYL)METHYL]AMINO]-2-[(2S)-2-(HYDROXYMETHYL)-(S)-4-(3-Chloro-4-Methoxybenzyl)Amino)-2-(2-(Hydroxymethyl)Pyrolidin-1-Yl)Pyrimidine-5-Carboxylic Acid4-(3-chloro-4-methoxybenzylamino) -2-((S)-2-(hydroxymethyl) pyrrolidin-1-yl)pyrimidine-5- carboxylic acid
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid5-Pyrimidinecarboxylic acid, 4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-KJYHORVTWSYSQP-LBPRGKRZSA-NMFCD18072441SCHEMBL1679522DTXSID50736468AKOS022175110DS-6515

데이터베이스 식별자

CAS
330785-84-7
PubChem CID
67119335
DTXSID
DTXSID50736468
EC Number
807-887-0
Nikkaji
J2.782.077H

물성

구조 계산 물성

XLogP
3
극성 표면적
108 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
8
회전 가능 결합 수
7
무거운 원자 수
27

물리화학적 성질

녹는점
176 oC · >176oC (dec.)
끓는 점
647.6 · 647.6±65.0 °C(Predicted)
밀도
1.415 · 1.415±0.06 g/cm3 (20 ºC 760 Torr)
저장 조건
2 · under inert gas (nitrogen or Argon) at 2–8 °C
용해도
DMSO(약간 용해됨), 메탄올(약간 용해됨, 가열)
물리적 상태
고체

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, 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

Regulatory InformationStatus: Active Update: 04-06-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/12077
Hazard Classes and CategoriesAcute Tox. 4 (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 · 1건

용도(S)-4-((3-Chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylic Acid is used in the preparation of an Avanafil (A794670) intermediate. Avanafil is a phosphodiesterase (PDE5) inhibitor, used to treat erectile dysfunction.

상·하류 제품 정보

하류 제품

공급사50 곳

天津始加生物医药科技有限公司15022261580 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
Shanghai Yingrui Biopharma Co.,Ltd21-33585366 · [email protected]

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