tert-Butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate

HCID 18525862CAS 864771-44-8

기본 정보

표준 SMILES: CC(C)(C)OC(=O)n1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIKey: MMXDKXUKSKMROG-UHFFFAOYSA-N
분자식: C18H25BN2O4
평균 분자량: 344.2 g/mol
단동위원소 질량: 344.19073768

이름 및 식별자

우선 이름: tert-Butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate
IUPAC: tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate
영어명: tert-Butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate
분자식: C18H25BN2O4
분자량: 344.21

이름 및 동의어

864771-44-8TERT-BUTYL 5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-INDAZOLE-1-CARBOXYLATEDTXSID40594615RefChem:383651DTXCID30545378tert-butyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate1-Boc-5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazoleMFCD08437629tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate1-BOC-1H-INDALZOLE-5-BORONIC ACID PINACOL ESTERSCHEMBL7606641-BOC-INDAZOLE-5-BORONIC ACID PINACOL ESTER

이름 더 보기

2-(1-Bo1-Boc-indazolyl-5-boronic Acid Pinacol Ester1-Boc-1H-indalzole-5-boronic acid picol ester1H-Indazole-5-boronic acid pinacol ester, N1-BOC protected1-(tert-Butoxycarbonyl)indazolyl-5-boronic Acid Pinacol Ester1-Boc-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)indazole1-(tert-Butoxycarbonyl)-1H-indazole-5-boronic acid pinacol ester

5-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-INDAZOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER(1-(TERT-BUTOXYCARBONYL)-1H-INDAZOL-5-YL)BORONIC ACID PINACOL ESTERAM852861-BOC-1H-INDAZOLE-5-BORONIC ACID PINACOL ESTERCHEMBL3236908SCHEMBL29586370MMXDKXUKSKMROG-UHFFFAOYSA-NAKOS005259549

데이터베이스 식별자

CAS: 864771-44-8
PubChem CID: 18525862
DTXSID: DTXSID40594615
ChEMBL: CHEMBL3236908

물성

구조 계산 물성

극성 표면적: 62.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 25
형식 전하: 0
복잡도: 516

물리화학적 성질

녹는점: 110 °C · 110 °C
끓는 점: 461.4 · 461.4±37.0 °C(Predicted)
밀도: 1.13 · 1.13±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): -1.48 · -1.48±0.30(Predicted)
물리적 상태: solid
InChI: 1S/C18H25BN2O4/c1-16(2,3)23-15(22)21-14-9-8-13(10-12(14)11-20-21)19-24-17(4,5)18(6,7)25-19/h8-11H,1-7H3
InChIKey: MMXDKXUKSKMROG-UHFFFAOYSA-N
SMILES: CC1(C)C(C)(C)OB(C2=CC=C3N(C(OC(C)(C)C)=O)N=CC3=C2)O1

안전 및 규제

안전 데이터

wgk: WGK 3
HS 번호: 2933998090
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 22-26-36/37/39
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

상·하류 제품 정보

상류 원료

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