O-(1,1-Dimethylethyl) S-(4,6-dimethyl-2-pyrimidinyl) carbonothioate

HCID 148428CAS 41840-28-2

기본 정보

표준 SMILES: Cc1cc(C)nc(SC(=O)OC(C)(C)C)n1
InChIKey: POTDIELOEHTPJN-UHFFFAOYSA-N
분자식: C11H16N2O2S
평균 분자량: 240.32 g/mol
단동위원소 질량: 240.09324875

이름 및 식별자

우선 이름: O-(1,1-Dimethylethyl) S-(4,6-dimethyl-2-pyrimidinyl) carbonothioate
IUPAC: tert-butyl (4,6-dimethylpyrimidin-2-yl)sulfanylformate
영어명: S-Boc-2-mercapto-4,6-dimethylpyrimidine
분자식: C11H16N2O2S
분자량: 240.32

이름 및 동의어

41840-28-2tert-Butyl S-(4,6-dimethylpyrimidin-2-yl) thiocarbonateCarbonothioic acid, O-(1,1-dimethylethyl) S-(4,6-dimethyl-2-pyrimidinyl) esterDTXSID90194644O-(1,1-Dimethylethyl) S-(4,6-dimethyl-2-pyrimidinyl) carbonothioateRefChem:1093529DTXCID30117135255-562-1s-Boc-2-mercapto-4,6-dimethylpyrimidineO-tert-Butyl S-(4,6-dimethylpyrimidin-2-yl) carbonothioateCCRIS 26002-(tert-Butoxycarbonylthio)-4,6-dimethylpyrimidine

이름 더 보기

BOC-STERT-BUTYL S-(4,6-DIMETHYLPYRIMIDIN-2-YL) THIOLCARBONATEBOC-SDPS-Boc-2-Mercapto-4,6-DimethylpButyldimethylpyrimidinthiolcarbonateS-BOC-4,6-DIMETHYL-2-MERCAPTOPYRIMIDINET-BOC-S-2-MERCAPTO-4,6-DIMETHYLPYRIMIDINES-Boc-4,6-dimethyl-2-mercaptopyrimidine98%

MFCD00006080tert-butyl (4,6-dimethylpyrimidin-2-yl)sulfanylformate2-Boc-thio-4,6-dimethylpyrimidinetert-butyl [(4,6-dimethylpyrimidin-2-yl)sulfanyl]formateHMS561A012-(t-butoxycarbonylthio)-4,6-dimethylpyrimidine2-(tert-Butoxycarbonylthio)-4,6-dimethylpyrimidine [Boc Agent for Peptides Synthesis]2-(t-butoxycarbonylthio)-4,6-dimethylpyrimi-dine

데이터베이스 식별자

CAS: 41840-28-2
PubChem CID: 148428
DTXSID: DTXSID90194644
UNII: VD4N7M3XG8
EC Number: 255-562-1
Nikkaji: J149.824J

물성

구조 계산 물성

XLogP: 3
극성 표면적: 77.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 16
형식 전하: 0
복잡도: 243

물리화학적 성질

녹는점: 48 · 48-51 °C (lit.)
끓는 점: 358.8 · 358.8±45.0 °C(Predicted)
밀도: 1.15 · 1.15±0.1 g/cm3(Predicted)
인화점: 230 °F · >230 °F
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 0.12 · 0.12±0.50(Predicted)
물리적 상태: crystals
BRN: 396984 · 396984
InChI: InChI=1S/C11H16N2O2S/c1-7-6-8(2)13-9(12-7)16-10(14)15-11(3,4)5/h6H,1-5H3
InChIKey: POTDIELOEHTPJN-UHFFFAOYSA-N
SMILES: C(SC1=NC(C)=CC(C)=N1)(=O)OC(C)(C)C

화학적 성질

Light yellow to red yellow solid

안전 및 규제

안전 데이터

wgk: 3
HS 번호: 29335990
safety_code: 22-24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도S-Boc-2-mercapto-4,6-dimethylpyrimidine can react with propylamine to produce propyl-carbamic acid tert-butyl ester. It is used as a pharmaceutical intermediate.