5-아미노-3-메틸-1-페닐파이라졸

5-아미노-3-메틸-1-페닐파이라졸 · 5-아미노-3-메틸-1-페닐피라졸 · 3-METHYL-1-PHENYL-1H-PYRAZOL-5-AMINE · 3-methyl-1-phenyl-1h-pyrazol-5-amin · -1-phenyL · AKOS B023009 · 5-Amino-3-methyL · BUTTPARK 30\03-90

https://huagongshe.com/ko/chemical/70801

식별자 및 물리적 특성

CAS No.	1131-18-6
분자식	C10H11N3
평균 분자량	173.21 g/mol
단동위원소 질량	173.09529735 g/mol
SMILES	Cc1cc(N)n(-c2ccccc2)n1
InChIKey	FMKMKBLHMONXJM-UHFFFAOYSA-N
PubChem CID	70801
ChEMBL	CHEMBL1604278
EC No.	214-463-3
DTXSID	DTXSID6044517
현지명	5-아미노-3-메틸-1-페닐파이라졸

화학 및 물리적 성질

XLogP	1.9
극성 표면적	43.8
수소 결합 공여자 수	1
수소 결합 수용자 수	2
회전 가능 결합 수	1
무거운 원자 수	13
형식 전하	0
복잡도	166
LogP(분배 계수)	1.25
Collision Cross Section	136.1 Å² [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID6044517]
녹는점	114-117 °C (lit.)
끓는 점	333 °C
밀도	1.2894 (rough estimate)
증기압	0.006Pa at 25℃
굴절률	1.6250 (estimate)
저장 조건	Keep in dark place,Inert atmosphere,Room temperature
pKa(산도 계수)	3.88±0.10(Predicted)
물리적 상태	고체
색상	노란색에서 옅은 갈색까지
용해도	6.051g/L at 25℃
InChI	InChI=1S/C10H11N3/c1-8-7-10(11)13(12-8)9-5-3-2-4-6-9/h2-7H,11H2,1H3
InChIKey	FMKMKBLHMONXJM-UHFFFAOYSA-N
SMILES	N1(C2=CC=CC=C2)C(N)=CC(C)=N1
LogP(분배 계수)	1.76
NIST	1H-Pyrazol-5-amine, 3-methyl-1-phenyl-(1131-18-6)
EPA	1H-Pyrazol-5-amine, 3-methyl-1-phenyl- (1131-18-6)

화학적 성질

Yellow crystalline powder

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 3.3% (2 of 61) of reports.WarningH302 (19.7%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 61 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
규제 정보	Status: Active Update: 17-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/19654
Hazard Classes and Categories	Acute Tox. 4 (19.7%)
수질 위해 등급(WGK)	3
TSCA 등재 상태	TSCA listed
RTECS 번호	UQ4990000
독성	mouse,LD50,oral,1300mg/kg (1300mg/kg),BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS",Personal Communication from LONZA Ltd., CH-4002, Basel, SwitzerlandVol. 03FEB1981,
관세 코드	29331990
위험 문구(R)	36/37/38-20/21/22
위험 표시	Xi,Xn
안전 문구(S)	26-36
위험 등급	IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3
기존화학 물질	KE-01471
위험 참고 사항	Harmful
저장 분류	11 - Combustible Solids

용도

5-Amino-3-methyl-1-phenylpyrazole may be used to synthesize:substituted pyrazolespyrazolopyridine derivativespyrazolo[3,4,-b]pyridines

일반 설명

5-Amino-3-methyl-1-phenylpyrazole is an aminopyrazole derivative. It reacts with 6-methyl-4-oxo-4H-[1]-benzopyran-3-carboxaldehyde to yield 5-(2-hydroxy-5-methylbenzoyl)-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine and 2-methoxy-6-methyl-3-(3-methyl-1-phenylpyrazol-5-ylaminomethylene)chroman-4-one.