CAS 128453-98-5 4-(tert-Butoxycarbonyl)thiomorpholine-3-carboxylic acid (HCID 2756831)

기본 정보

CAS: 128453-98-5
표준 SMILES: CC(C)(C)OC(=O)N1CCSCC1C(=O)O
InChIKey: CTDIKDIZNAGMFK-UHFFFAOYSA-N
분자식: C10H17NO4S
평균 분자량: 247.31 g/mol
단동위원소 질량: 247.0878292

이름 및 식별자

우선 이름: 4-(tert-Butoxycarbonyl)thiomorpholine-3-carboxylic acid
IUPAC: 4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid
영어명: (R)-4-BOC-THIOMORPHOLINE-3-CARBOXYLIC ACID
분자식: C10H17NO4S
분자량: 247.31

이름 및 동의어

128453-98-54-(tert-Butoxycarbonyl)thiomorpholine-3-carboxylic acidDTXSID90373573RefChem:289454DTXCID303246054-Boc-Thiomorpholine-3-carboxylic acidMFCD02683067N-Boc-3-thiomorpholinecarboxylic Acid4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic Acid4-[(tert-butoxy)carbonyl]thiomorpholine-3-carboxylic acidSCHEMBL1618739CTDIKDIZNAGMFK-UHFFFAOYSA-N

이름 더 보기

BUTTPARK 147\06-744-(tert-Butyl) 3,4-thiomorpholinedicarboxylateTHIOMORPHOLINE-3-CARBOXYLIC ACID, N-BOC PROTECTED4-(tert-Butoxycarbonyl)thiomorpholine-3-carboxylicaci4-(1,1-Dimethylethyl) 3,4-thiomorpholinedicarboxylateTHIOMORPHOLINE-3,4-DICARBOXYLIC ACID 4-TERT-BUTYL ESTER(R)-4-(TERT-BUTOXYCARBONYL)-THIOMORPHOLINE-3-CARBOXYLIC ACID

(+/-)-thiomorpholine-3,4-dicarboxylic acid 4-tert-butyl esterCS-D0738SBB100278AKOS015912161AB19222N-Boc-thiomorpholine-3-carboxylic acidPS-3704SB30842

데이터베이스 식별자

CAS: 128453-98-5
PubChem CID: 2756831
DTXSID: DTXSID90373573
EC Number: 672-562-0
Nikkaji: J3.791.219K

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 92.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 287

물리화학적 성질

녹는점: 145 · 145-146
끓는 점: 398.6 · 398.6±42.0 °C(Predicted)
밀도: 1.259 · 1.259±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 3.53 · 3.53±0.20(Predicted)
InChI: InChI=1S/C10H17NO4S/c1-10(2,3)15-9(14)11-4-5-16-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
InChIKey: CTDIKDIZNAGMFK-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCSCC1C(O)=O