2-(Methylsulfanyl)pyrimidine-4-carboxylic acid (HCID 295775)

이름 및 식별자

우선 이름: 2-(Methylsulfanyl)pyrimidine-4-carboxylic acid
IUPAC: 2-methylsulfanylpyrimidine-4-carboxylic acid
영어명: 2-Thiomethylpyrimidine-4-carboxylic acid
분자식: C6H6N2O2S
분자량: 170.19

이름 및 동의어

2-(methylsulfanyl)pyrimidine-4-carboxylic acidRefChem:461385694-841-61126-44-92-Methylsulfanylpyrimidine-4-carboxylic acid2-(methylthio)pyrimidine-4-carboxylic acid2-Methylsulfanyl-pyrimidine-4-carboxylic acid2-Methylthiopyrimidine-4-carboxylic acidMFCD098348082-(METHYLTHIO)-4-PYRIMIDINECARBOXYLIC ACIDNSC165382SCHEMBL1735064

이름 더 보기

2-Thioformylpyrimidine-4-carboxylic acid2-Thiomethylpyrimidine-4-carboxylic acid2-Methylsulfanylpyrimidine-4-carboxylicaci2-(Methylthio)-pyrimidin-4-carboxylic acid2-MethylsulfanylpyriMidin-4-carboxylic acid4-Pyrimidinecarboxylic acid, 2-(methylthio)-2-Mthylsulfanyl-pyriMidine-4-carboxylic acid2-Methyl SulfanylpyriMidene-4-carboxylic acid

DTXSID20304315IAGNLKODEFUQDV-UHFFFAOYSA-NAKOS005256876CS-W003659DS-0262NSC-165382SB30759AC-26634

데이터베이스 식별자

CAS: 1126-44-9
PubChem CID: 295775
DTXSID: DTXSID20304315
EC Number: 694-841-6

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 88.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 154

물리화학적 성질

녹는점: 208 · 208-210 °C (decomp)
끓는 점: 378.4 · 378.4±15.0 °C(Predicted)
밀도: 1.45 · 1.45±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
물리적 상태: 결정성 분말
산도 계수 (pKa): 2.66 · 2.66±0.10(Predicted)
색상: 흰색에서 연한 노란색
InChI: InChI=1S/C6H6N2O2S/c1-11-6-7-3-2-4(8-6)5(9)10/h2-3H,1H3,(H,9,10)
InChIKey: IAGNLKODEFUQDV-UHFFFAOYSA-N
SMILES: C1(SC)=NC=CC(C(O)=O)=N1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；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, P270, P271, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

안전 데이터

HS 번호: 29335995
risk_code: 36
hazard_code: Xi
safety_code: 26

화학 및 산업

응용 분야

용도2-Thiomethylpyrimidine-4-carboxylic Acid was a useful reagent in development of orally bioavailable bicyclic pyrazolones as inhibitors of tumor necrosis factor.