1-메틸-4-시아노-5-아미노-1,2-피라졸

5-Amino-1-methyl-1H-pyrazole-4-carbonitrile

HCID 219740CAS 5334-41-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cn1ncc(C#N)c1N
InChIKey: MZFBWODPTSTYAI-UHFFFAOYSA-N
분자식: C5H6N4
평균 분자량: 122.13 g/mol
단동위원소 질량: 122.05924621

이름 및 식별자

우선 이름: 5-Amino-1-methyl-1H-pyrazole-4-carbonitrile
IUPAC: 5-amino-1-methylpyrazole-4-carbonitrile
현지명: 1-메틸-4-시아노-5-아미노-1,2-피라졸
영어명: 1-Methyl-4-cyano-5-amino-1,2-pyrazole
분자식: C5H6N4
분자량: 122.13

이름 및 동의어

5-amino-1-methyl-1H-pyrazole-4-carbonitrile5334-41-81H-pyrazole-4-carbonitrile, 5-amino-1-methyl-DTXSID90277269RefChem:101911DTXCID80228427610-989-6InChI=1/C5H6N4/c1-9-5(7)4(2-6)3-8-9/h3H,7H2,1HMZFBWODPTSTYAI-UHFFFAOYSA-N5-AMINO-1-METHYLPYRAZOLE-4-CARBONITRILE5-Amino-4-cyano-1-methylpyrazoleMFCD00114569

이름 더 보기

1-메틸-4-시아노-5-아미노-1,2-피라졸NSC 1412NSC 1020222-pyrazoleAKOS B020561BUTTPARK 52\04-84TIMTEC-BB SBB007110ART-CHEM-BB B0205611-Methyl-4-cyano-5-amino-1

5-amino-1-methyl-pyrazole-4-carbonitrile5-Amino-4-cyano-1-methyl-1H-pyrazole3-imino-2-methyl-2,3-dihydro-1H-pyrazole-4-carbonitrile1955506-04-3NSC-1412238729ZR6RNSC-1020221-Methyl-4-cyano-5-amino-1,2-pyrazole

데이터베이스 식별자

CAS: 5334-41-8
PubChem CID: 219740
DTXSID: DTXSID90277269
ChEMBL: CHEMBL4542449
UNII: 238729ZR6R
EC Number: 610-989-6
Nikkaji: J452.162E

물성

구조 계산 물성

XLogP: 0.2
극성 표면적: 67.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 146

물리화학적 성질

녹는점: 221 · 221-223°C
끓는 점: 342.4 · 342.4±27.0 °C(Predicted)
밀도: 1.32 · 1.32±0.1 g/cm3(Predicted)
저장 조건: 2 · Keep in dark place,Inert atmosphere,2-8°C
용해도: DMSO및메탄올에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 0.5 · 0.50±0.10(Predicted)
색상: 미색부터 페일 베이지까지
InChI: InChI=1S/C5H6N4/c1-9-5(7)4(2-6)3-8-9/h3H,7H2,1H3
InChIKey: MZFBWODPTSTYAI-UHFFFAOYSA-N
SMILES: N1(C)C(N)=C(C#N)C=N1

화학적 성질

Off-White Crystalline Solid

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 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.