1,3-디메틸피라졸-5-카르복실산

1,3-Dimethyl-1H-pyrazole-5-carboxylic acid

HCID 587721CAS 5744-56-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1cc(C(=O)O)n(C)n1
InChIKey: QRWZFUBHOQWUGH-UHFFFAOYSA-N
분자식: C6H8N2O2
평균 분자량: 140.14 g/mol
단동위원소 질량: 140.0585775

이름 및 식별자

우선 이름: 1,3-Dimethyl-1H-pyrazole-5-carboxylic acid
IUPAC: 2,5-dimethylpyrazole-3-carboxylic acid
현지명: 1,3-디메틸피라졸-5-카르복실산
영어명: 1,3-Dimethylpyrazole-5-carboxylic acid
분자식: C6H8N2O2
분자량: 140.14

이름 및 동의어

1,3-Dimethyl-1H-pyrazole-5-carboxylic acid5744-56-9DTXSID60343142RefChem:414566DTXCID20294222673-141-41,3-Dimethylpyrazole-5-carboxylic acid2,5-dimethylpyrazole-3-carboxylic acidMFCD001596361H-PYRAZOLE-5-CARBOXYLIC ACID, 1,3-DIMETHYL-1,3-Dimethylpyrazole-5-carboxylicacid2,5-dimethyl-2h-pyrazole-3-carboxylic acid

이름 더 보기

1,3-디메틸피라졸-5-카르복실산AKOS B013525AKOS PAO-0271BUTTPARK 37\06-96TIMTEC-BB SBB005425RARECHEM AL BO 2098ART-CHEM-BB B0135251,3-Dimethylpyrazole-5-carboxyliccid3-Dimethylpyrazole-5-carboxylic acid

STK3476951,3-dimethylpyrazol-5-carboxylic acidAS-53861,3-Dimethyl-1H-pyraSildenafil Impurity 237SCHEMBL286931SCHEMBL1197293CHEMBL2287220

데이터베이스 식별자

CAS: 5744-56-9
PubChem CID: 587721
DTXSID: DTXSID60343142
ChEMBL: CHEMBL2287220
EC Number: 673-141-4
Nikkaji: J1.982.772K

물성

구조 계산 물성

XLogP: 0.5
극성 표면적: 55.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 149

물리화학적 성질

녹는점: 208 · 208-213 °C
끓는 점: 302.4 · 302.4±22.0 °C(Predicted)
밀도: 1.28 · 1.28±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨, 가열), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 3.11 · 3.11±0.25(Predicted)
색상: 하얀색
InChI: 1S/C6H8N2O2/c1-4-3-5(6(9)10)8(2)7-4/h3H,1-2H3,(H,9,10)
InChIKey: QRWZFUBHOQWUGH-UHFFFAOYSA-N
SMILES: Cc1cc(C(O)=O)n(C)n1

화학적 성질

White or off-white solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (95.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (95.2%)

안전 데이터

wgk: 1
ridadr: 2811
HS 번호: 29331990
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39-22-24/25
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도1,3-Dimethylpyrazole-5-carboxylic acid (HL) serves as a ligand that reacts with M(OAc)2·4H2O (M = Cu or Co) in warm methanol to form the complexes [CuL2(H2O)2] and [CoL2(MeOH)4], in which the deprotonated acid coordinates to the metal ions in a monodentate fashion[3].