5-니트로-3-피라졸카르복실산

5-Nitro-1H-pyrazole-3-carboxylic acid

HCID 86222684

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 198348-89-9
표준 SMILES: O=C(O)c1cc([N+](=O)[O-])[nH]n1
InChIKey: HKYHBMLIEAMWRO-UHFFFAOYSA-N
분자식: C4H3N3O4
평균 분자량: 157.08 g/mol
단동위원소 질량: 157.01235558

이름 및 식별자

우선 이름: 5-Nitro-1H-pyrazole-3-carboxylic acid
IUPAC: 5-nitro-1H-pyrazole-3-carboxylic acid
현지명: 5-니트로-3-피라졸카르복실산
영어명: 5-Nitro-3-pyrazolecarboxylic acid
분자식: C4H3N3O4
분자량: 157.08

이름 및 동의어

5-Nitro-1H-pyrazole-3-carboxylic acidRefChem:537381620-883-15-Nitro-3-pyrazolecarboxylic acid198348-89-93-nitro-1H-pyrazole-5-carboxylic acid925646-13-51H-PYRAZOLE-3-CARBOXYLIC ACID, 5-NITRO-MFCD001923565-nitropyrazole-3-carboxylic acidCHEMBL20710155-Nitro-3-pyrazol carboxylic acid

이름 더 보기

5-니트로-3-피라졸카르복실산AKOS B006514TIMTEC-BB SBB0040103-Carboxy-5-nitro-1H-pyrazole5-nitro-3-pyrazolecarboxylci acid3-nitropyrazole-5-carboxylic acid5-Nitro-4-pyrazolecarboxylic acid3-nitro-1H-pyrazole-5-carboxylic ac

BBL0075715-nitro-1H-pyrazol-3-carboxylic acidAKOS000308073AKOS000321333CS-W002505Pyrazole-3-carboxylic acid, 5-nitro-SB217283-nitro-1H-pyrazole-5-carboxylic acid(SALTDATA: FREE)

데이터베이스 식별자

CAS: 198348-89-9
PubChem CID: 86222684
DTXSID: DTXSID60338836
ChEMBL: CHEMBL2071015
EC Number: 620-883-1
Nikkaji: J1.362.019I、J2.165.142G

물성

구조 계산 물성

XLogP: 0.2
극성 표면적: 112 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 188

물리화학적 성질

녹는점: 188 · 188-190 °C(lit.)
끓는 점: 509.6 · 509.6±35.0 °C(Predicted)
밀도: 1.84 · 1.840±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
물리적 상태: 고체
산도 계수 (pKa): 3.22 · 3.22±0.10(Predicted)
색상: 약간 노란색
InChI: InChI=1S/C4H3N3O4/c8-4(9)2-1-3(6-5-2)7(10)11/h1H,(H,5,6)(H,8,9)
InChIKey: HKYHBMLIEAMWRO-UHFFFAOYSA-N
SMILES: N1C([N+]([O-])=O)=CC(C(O)=O)=N1

화학적 성질

off-white to light yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

HS 번호: 2933119000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
위험 등급: IRRITANT

화학 및 산업

응용 분야

용도5-Nitro-1H-pyrazole-3-carboxylic acid was investigated for potential therapeutic properties on ocular blood flow and retinal function recovery after reperfusion injury and ischemic insult.