5-아미노-4-카르베톡시-1-페닐피라졸

Ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate

HCID 85270

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 16078-71-0
표준 SMILES: CCOC(=O)c1cnn(-c2ccccc2)c1N
InChIKey: AYJIUOZKKTUKKD-UHFFFAOYSA-N
분자식: C12H13N3O2
평균 분자량: 231.25 g/mol
단동위원소 질량: 231.10077667

이름 및 식별자

우선 이름: Ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate
IUPAC: ethyl 5-amino-1-phenylpyrazole-4-carboxylate
현지명: 5-아미노-4-카르베톡시-1-페닐피라졸
영어명: 5-Amino-4-carbethoxy-1-phenylpyrazole
분자식: C12H13N3O2
분자량: 231.25

이름 및 동의어

16078-71-0Ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate1H-Pyrazole-4-carboxylic acid, 5-amino-1-phenyl-, ethyl esterEINECS 240-224-8DTXSID5073406NSC 75788NSC 221275RefChem:595651DTXCID9035173240-224-85-Amino-4-Carbethoxy-1-Phenylpyrazoleethyl 5-amino-1-phenylpyrazole-4-carboxylate

이름 더 보기

5-아미노-4-카르베톡시-1-페닐피라졸AKOS 231-01AKOS B000506AKOS NCG-0076BUTTPARK 19\09-73AKOS BBS-000029405-AMno-4-carbethoxy-1-phenylpyrazole5-amino-4-carboethoxy-1-phenylyrazole

3-Amino-4-carbethoxy-2-phenylpyrazoleMFCD00020731Ethyl 5-amino-1-phenyl-4-pyrazolecarboxylate5-Amino-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl esterNSC-75788NSC-2212755-Amino-4-ethoxycarbonyl-1-phenylpyrazoleEthyl 3-amino-2-phenylpyrazole-4-carboxylate

데이터베이스 식별자

CAS: 16078-71-0
PubChem CID: 85270
DTXSID: DTXSID5073406
ChEMBL: CHEMBL1418139
UNII: TA5PP5LH2V
EC Number: 240-224-8
Nikkaji: J286.806G

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 70.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 17
형식 전하: 0
복잡도: 266

물리화학적 성질

녹는점: 98 · 98-100 °C (lit.)
끓는 점: 373.33 °C · 373.33°C (rough estimate)
밀도: 1.1818 · 1.1818 (rough estimate)
굴절률: 1.529 · 1.5290 (estimate)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
용해도: 25 mg/mL, · 메탄올: 용해성25mg/mL, 투명, 무색
물리적 상태: powder to crystal
산도 계수 (pKa): 0.55 · 0.55±0.10(Predicted)
색상: White to Light yellow to Light orange
BRN: 211079 · 211079
InChI: InChI=1S/C12H13N3O2/c1-2-17-12(16)10-8-14-15(11(10)13)9-6-4-3-5-7-9/h3-8H,2,13H2,1H3
InChIKey: AYJIUOZKKTUKKD-UHFFFAOYSA-N
SMILES: N1(C2=CC=CC=C2)C(N)=C(C(OCC)=O)C=N1
NIST: 3 · Ethyl 3-amino-2-phenylpyrazole-4-carboxylate(16078-71-0)
EPA: 1 H-Pyrazole-4-carboxylic · 1H-Pyrazole-4-carboxylic acid, 5-amino-1-phenyl-, ethyl ester (16078-71-0)

화학적 성질

white to light yellow crystalline flakes

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

안전 데이터

wgk: 3
rtecs: UQ6392025
HS 번호: 29331990
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-37/39-36/37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Ethyl 5-amino-1-phenyl-4-pyrazolecarboxylate may be used as internal standard for the GC-MS determination of etomidate [ethyl-1-(1-phenylethyl)-1H-imidazole-5-carboxylate] in mouse brain tissue.

일반 설명Ethyl 5-amino-1-phenyl-4-pyrazolecarboxylate is a heterocyclic building block.