CAS 1572-10-7 3-Amino-5-phenylpyrazole (HCID 136655)

이름 및 식별자

우선 이름: 3-Amino-5-phenylpyrazole
IUPAC: 5-phenyl-1H-pyrazol-3-amine
영어명: 3-Amino-5-phenylpyrazole
분자식: C9H9N3
분자량: 159.19

이름 및 동의어

3-Phenyl-1H-pyrazol-5-amine3-Amino-5-phenylpyrazoleRefChem:497432626-099-6673-954-41572-10-75-phenyl-1H-pyrazol-3-amine827-41-85-Amino-3-phenylpyrazole1H-Pyrazol-3-amine, 5-phenyl-MFCD001917495-Phenyl-2H-pyrazol-3-ylamine

이름 더 보기

AKOS 92617AKOS B003768BUTTPARK 30\09-86TIMTEC-BB SBB005555SALOR-INT L317837-1EALABOTEST-BB LT000806565-amino-3-phenyl-pyrazol

1h-pyrazol-5-amine, 3-phenyl-5-phenyl-1h-pyrazol-3-ylamineCHEMBL16502694-25-00-02617 (Beilstein Handbook Reference)BBL013022CS-W021972HY-W041232AA-0871

데이터베이스 식별자

CAS: 1572-10-7、827-41-8
PubChem CID: 136655
DTXSID: DTXSID80935629
ChEMBL: CHEMBL1650269
EC Number: 626-099-6、673-954-4
Nikkaji: J593.495H、J884.051B

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 54.7 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 143

물리화학적 성질

녹는점: 124 · 124-127 °C (lit.)
끓는 점: 442.3 · 442.3±33.0 °C(Predicted)
밀도: 1.238 · 1.238±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: DMSO및메탄올에 용해됨
산도 계수 (pKa): 14.8 · 14.80±0.10(Predicted)
물리적 상태: 분말 또는 결정
색상: 빨간색에서 갈색으로
BRN: 4947 · 4947
InChI: 1S/C9H9N3/c10-9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H,(H3,10,11,12)
InChIKey: PWSZRRFDVPMZGM-UHFFFAOYSA-N
SMILES: Nc1cc([nH]n1)-c2ccccc2

화학적 성질

Off-white to cream colored crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 6건

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 Categories · 2건

Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

안전 데이터

wgk: 3
rtecs: UQ6109000
독성: mouse,LDLo,intraperitoneal,630mg/kg (630mg/kg),Farmakologiya i Toksikologiya Vol. 27, Pg. 295, 1964.
HS 번호: 29331990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도3-Amino-5-phenylpyrazole ((3-phenyl-1H-pyrazol-5-amine) may be used in the synthesis of the following:Urea derivatives by reaction with azido(6-(benzofuran-2-yl)-2-methylpyridin-3-yl) methanone.2-Mercaptoacetamide analogs by treating with thioglycolic acid.3-(Substituentpyrimidayl)-5,6-benzocoumarins by treating with 3-(2′-formyl-1′-chlorovinyl)-5,6-benzocoumarin.Substituted 2,7-diphenylpyrazolo[1,5-a]pyrimidine-5-carboxylic esters by reacting with substituted β-diketo esters.N-ethoxycarbonylthiourea derivative by reacting with ethoxycarbonyl isothiocyanate.Heterobiaryl pyrazolo[3,4-b]pyridines by reacting with indole-3-carboxaldehyde.

일반 설명3-Amino-5-phenylpyrazole (3-phenyl-1H-pyrazol-5-amine), an amino pyrazole derivative, is an aza-heterocyclic amine. It has been reported to be synthesized by heating either 3-amino-4-bromo- or 3-amino-5-phenylisothiazole in the presence of anhydrous hydrazine. On reaction with ZnCl2 it affords chlorido-tris(3-amino-5-phenyl-1Hpyrazole-N2)zinc (II) chloride.