CAS 509073-62-5 Tert-butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylate (HCID 2764459)

기본 정보

CAS: 509073-62-5
표준 SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: XHGPWZQBCGONPX-UHFFFAOYSA-N
분자식: C16H21N3O5
평균 분자량: 335.35 g/mol
단동위원소 질량: 335.14812078

이름 및 식별자

우선 이름: Tert-butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylate
IUPAC: tert-butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylate
현지명: TERT-부틸4-(4-NITROBENZOYL)TETRAHYDRO-1(2H)-PYRAZINECARBOXYLATE
영어명: tert-Butyl 4-(4-nitrobenzoyl)tetrahydro-1(2H)-pyrazinecarboxylate
분자식: C16H21N3O5
분자량: 335.36

이름 및 동의어

509073-62-5tert-butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylatetert-butyl 4-(4-nitrobenzoyl)tetrahydro-1(2H)-pyrazinecarboxylateMFCD06659593SCHEMBL1110703-(Pyrrol-1-yl)thiobenzamidetert-Butyl 4-(4-nitrobenzoyl)DTXSID50377456XHGPWZQBCGONPX-UHFFFAOYSA-NJVA07362AB34841-Piperazinecarboxylic acid, 4-(4-nitrobenzoyl)-, 1,1-dimethylethyl ester

이름 더 보기

TERT-부틸4-(4-NITROBENZOYL)TETRAHYDRO-1(2H)-PYRAZINECARBOXYLATE4-(4-Nitro-benzoyl)-piperazine-1-carboxylic acid tert-butyl ester

AKOS001325517CS-0154706EN300-74142768Y-0035F2178301-tert-Butoxycarbonyl-4-(4-nitrobenzoyl)piperazinetert-butyl4-(4-nitrobenzoyl)piperazine-1-carboxylateZ226124620

데이터베이스 식별자

CAS: 509073-62-5
PubChem CID: 2764459

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 95.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 24
형식 전하: 0
복잡도: 481

물리화학적 성질

녹는점: 144 · 144
끓는 점: 502.8 · 502.8±45.0 °C(Predicted)
밀도: 1.267 · 1.267±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): -0.49 · -0.49±0.70(Predicted)
InChI: InChI=1S/C16H21N3O5/c1-16(2,3)24-15(21)18-10-8-17(9-11-18)14(20)12-4-6-13(7-5-12)19(22)23/h4-7H,8-11H2,1-3H3
InChIKey: XHGPWZQBCGONPX-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCN(C(=O)C2=CC=C([N+]([O-])=O)C=C2)CC1