1-tert-Butyl 3-methyl 4-formyl-1H-pyrrolo[2,3-b]pyridine-1,3-dicarboxylate

HCID 49761613

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1228666-48-5
표준 SMILES: COC(=O)c1cn(C(=O)OC(C)(C)C)c2nccc(C=O)c12
InChIKey: GVFBOMUFVCYKOX-UHFFFAOYSA-N
분자식: C15H16N2O5
평균 분자량: 304.3 g/mol
단동위원소 질량: 304.10592161

이름 및 식별자

우선 이름: 1-tert-Butyl 3-methyl 4-formyl-1H-pyrrolo[2,3-b]pyridine-1,3-dicarboxylate
IUPAC: 1-O-tert-butyl 3-O-methyl 4-formylpyrrolo[2,3-b]pyridine-1,3-dicarboxylate
영어명: 1-tert-Butyl 3-methyl 4-formyl-1H-pyrrolo[2,3-b]-pyridine-1,3-dicarboxylate
분자식: C15H16N2O5
분자량: 304.3

이름 및 동의어

1228666-48-51-tert-Butyl 3-methyl 4-formyl-1H-pyrrolo[2,3-b]-pyridine-1,3-dicarboxylate1-tert-Butyl 3-methyl 4-formyl-1H-pyrrolo[2,3-b]pyridine-1,3-dicarboxylate1-O-tert-butyl 3-O-methyl 4-formylpyrrolo[2,3-b]pyridine-1,3-dicarboxylateMFCD16628245SCHEMBL1951083DTXSID70678417GVFBOMUFVCYKOX-UHFFFAOYSA-NAKOS015837502CS-04429051-tert-Butyl3-methyl4-formyl-1H-pyrrolo[2,3-b]pyridine-1,3-dicarboxylateO1-tert-butyl O3-methyl 4-formylpyrrolo[2,3-b]pyridine-1,3-dicarboxylate

이름 더 보기

1H-Pyrrolo[2,3-b]pyridine-1,3-dicarboxylic acid, 4-formyl-, 1-(1,1-dimethylethyl) 3-methyl ester

1-(Tert-butyl) 3-methyl 4-formyl-1H-pyrrolo[2,3-b]pyridine-1,3-dicarboxylate1-tert-Butyl 3-methyl 4-formyl-1H-pyrrolo[2,3-b]pyridine-1,3-dicarboxylate, AldrichCPR

데이터베이스 식별자

CAS: 1228666-48-5
PubChem CID: 49761613
DTXSID: DTXSID70678417

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 87.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 5
무거운 원자 수: 22
형식 전하: 0
복잡도: 459

물리화학적 성질

끓는 점: 452.2 · 452.2±55.0 °C(Predicted)
밀도: 1.27 · 1.27±0.1 g/cm3(Predicted)
산도 계수 (pKa): -1.41 · -1.41±0.30(Predicted)
물리적 상태: solid
InChI: 1S/C15H16N2O5/c1-15(2,3)22-14(20)17-7-10(13(19)21-4)11-9(8-18)5-6-16-12(11)17/h5-8H,1-4H3
InChIKey: GVFBOMUFVCYKOX-UHFFFAOYSA-N
SMILES: COC(=O)c1cn(C(=O)OC(C)(C)C)c2nccc(C=O)c12

안전 및 규제

안전 데이터

wgk: 3
risk_code: 43
hazard_code: Xi
safety_code: 36/37
위험 등급: IRRITANT
Hazard Classifications: Skin Sens. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도1-tert-Butyl 3-Methyl 4-Formyl-1H-pyrrolo[2,3-b]pyridine-1,3-dicarboxylate is used as a reactant in the preparation of dihydropyrrolonaphthyridinones as JAK kinase inhibitors.