3-아미노-4-피라졸카르보니트릴

5-Amino-4-cyanopyrazole

HCID 85515CAS 16617-46-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: N#Cc1cn[nH]c1N
InChIKey: FFNKBQRKZRMYCL-UHFFFAOYSA-N
분자식: C4H4N4
평균 분자량: 108.1 g/mol
단동위원소 질량: 108.04359613

개요

structure in first source

이름 및 식별자

우선 이름: 5-Amino-4-cyanopyrazole
IUPAC: 5-amino-1H-pyrazole-4-carbonitrile
현지명: 3-아미노-4-피라졸카르보니트릴
영어명: 3-Amino-4-pyrazolecarbonitrile
분자식: C4H4N4
분자량: 108.1

이름 및 동의어

5-Amino-4-cyanopyrazoleRefChem:9299816617-46-25-amino-1H-pyrazole-4-carbonitrile3-Amino-4-pyrazolecarbonitrile3-Amino-1H-pyrazole-4-carbonitrile3-Amino-4-cyanopyrazole1204396-41-73-Aminopyrazole-4-carbonitrile1H-Pyrazole-4-carbonitrile, 3-amino-5-Aminopyrazole-4-carbonitrileMFCD00005237

이름 더 보기

3-아미노-4-피라졸카르보니트릴AKOS B016028BUTTPARK 29\04-77TIMTEC-BB SBB001871ART-CHEM-BB B016028Zaleplon Impurity 3

3-amino-4-cyano-1h-pyrazole4-cyano-5-aminopyrazolePyrazole-4-carbonitrile, 3-amino-Allopurinol Nitrile Impurity5-Amino-4-pyrazolecarbonitrileMFCD00067703NSC 449323-Aminopyrazole-4-nitrile

데이터베이스 식별자

CAS: 16617-46-2
PubChem CID: 85515
DTXSID: DTXSID9066091
UNII: OOB953S9X2
EC Number: 240-665-6
Nikkaji: J25.251D、J25.252B

물성

구조 계산 물성

XLogP: 0.1
극성 표면적: 78.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 8
형식 전하: 0
복잡도: 123

물리화학적 성질

녹는점: 172 · 172-174 °C(lit.)
끓는 점: 192.71 °C · 192.71°C (rough estimate)
밀도: 1.2722 · 1.2722 (rough estimate)
굴절률: 1.738 · 1.7380 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 결정성 분말
산도 계수 (pKa): 11.58 · 11.58±0.50(Predicted)
색상: 연한 노란색에서 갈색-오렌지색
BRN: 2647 · 2647
InChI: InChI=1S/C4H4N4/c5-1-3-2-7-8-4(3)6/h2H,(H3,6,7,8)
InChIKey: FFNKBQRKZRMYCL-UHFFFAOYSA-N
SMILES: N1C=C(C#N)C(N)=N1
NIST: 5 · 5-Amino-4-cyano-pyrazole(16617-46-2)
EPA: 1 H-Pyrazole-4-carbonitrile, · 1H-Pyrazole-4-carbonitrile, 3-amino- (16617-46-2)

화학적 성질

Tan Crystalline Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301+H311+H331 (15.4%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 13 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (61.5%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: 3439
HS 번호: 29331990
risk_code: 20/21/22-20/21-36/37/38
hazard_code: Xn,T
safety_code: 22-24/25-23-36-26
포장분류: III
위험 등급: 6.1
F 고인화성물질: 10
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information1H-Pyrazole-4-carbonitrile, 3-amino-: INACTIVE

응용 분야 · 2건

개요The molecular structure of 3-Amino-4-pyrazolecarbonitrile contains a cyano structure and an active amino unit. Its solubility in water is low, but its solubility in alcoholic organic solvents is high. As an intermediate in organic synthesis and medicinal chemistry, 3-Amino-4-pyrazolecarbonitrile can synthesize drug molecules. For example, it can be used to synthesize the drug molecule zaleplon.

용도3-Amino-4-pyrazolecarbonitrile has been a useful synthetic intermediate.