2-(Methylthio)pyrimidin-4-amine

HCID 259225CAS 2183-66-6

기본 정보

표준 SMILES: CSc1nccc(N)n1
InChIKey: HGGXLEAHOVIYKT-UHFFFAOYSA-N
분자식: C5H7N3S
평균 분자량: 141.2 g/mol
단동위원소 질량: 141.03606822

이름 및 식별자

우선 이름: 2-(Methylthio)pyrimidin-4-amine
IUPAC: 2-methylsulfanylpyrimidin-4-amine
영어명: 2-(Methylthio)pyrimidin-4-amine
분자식: C5H7N3S
분자량: 141.2

이름 및 동의어

2-(Methylthio)pyrimidin-4-amineDTXSID50293369RefChem:461436DTXCID60244509640-625-12183-66-62-methylsulfanylpyrimidin-4-amine4-Amino-2-methylthiopyrimidine4-Pyrimidinamine, 2-(methylthio)-2-(methylsulfanyl)pyrimidin-4-amine4-Amino-2-(methylthio)pyrimidineMFCD02091098

이름 더 보기

4-Pthio)pyrimidin-4-amineMethylthiopyrimidinamine2-Methylthio-4-aMinopyriMidine

4-AMINO-2-METHYLSULFANYLPYRIMIDINE2-(methylthio)-4-PyrimidinamineYKW9JYW7KRPyrimidine, 4-amino-2-(methylthio)-2-(Methylsulfanyl)-4-pyrimidinamineNSC-88955AKOS006228755CS-W018300

데이터베이스 식별자

CAS: 2183-66-6
PubChem CID: 259225
DTXSID: DTXSID50293369
UNII: YKW9JYW7KR
EC Number: 640-625-1
Nikkaji: J110.590F

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 77.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 88.3

물리화학적 성질

끓는 점: 312.9 · 312.9±15.0 °C(Predicted)
밀도: 1.28 · 1.28±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
물리적 상태: solid
산도 계수 (pKa): 4.22 · 4.22±0.10(Predicted)
InChI: InChI=1S/C5H7N3S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8)
InChIKey: HGGXLEAHOVIYKT-UHFFFAOYSA-N
SMILES: C1(SC)=NC=CC(N)=N1

화학적 성질

white solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+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 CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
HS 번호: 2933599590
risk_code: 22-37/38-41-43
hazard_code: Xi,Xn
safety_code: 26-36/37-39
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 11 - Combustible Solids