CAS 893423-62-6 tert-Butyl (2-chloro-3-formylpyridin-4-yl)carbamate (HCID 52987944)

기본 정보

CAS: 893423-62-6
표준 SMILES: CC(C)(C)OC(=O)Nc1ccnc(Cl)c1C=O
InChIKey: YNHFPXDHWTUUCL-UHFFFAOYSA-N
분자식: C11H13ClN2O3
평균 분자량: 256.68 g/mol
단동위원소 질량: 256.06146996

이름 및 식별자

우선 이름: tert-Butyl (2-chloro-3-formylpyridin-4-yl)carbamate
IUPAC: tert-butyl N-(2-chloro-3-formyl-4-pyridinyl)carbamate
현지명: N-[2-클로로-3-포르밀-4-피리디닐]카르밤산tert-부틸에스테르
영어명: N-[2-Chloro-3-formyl-4-pyridinyl]carbamic acid tert-butyl ester
분자식: C11H13ClN2O3
분자량: 256.69

이름 및 동의어

tert-Butyl (2-chloro-3-formylpyridin-4-yl)carbamateDTXSID50681005RefChem:1099485DTXCID20631754893423-62-64-(BOC-AMINO)-2-CHLORO-3-PYRIDINECARBALDEHYDETERT-BUTYL N-(2-CHLORO-3-FORMYLPYRIDIN-4-YL)CARBAMATEMFCD16659013N-[2-CHLORO-3-FORMYL-4-PYRIDINYL]CARBAMIC ACID TERT-BUTYL ESTERtert-Butyl 2-chloro-3-formylpyridin-4-ylcarbamateN-Boc-4-Amino-2-chloro-3-formylpyridinetert-butyl N-(2-chloro-3-formyl-4-pyridyl)carbamate

이름 더 보기

N-[2-클로로-3-포르밀-4-피리디닐]카르밤산tert-부틸에스테르tert-Butyl (2-chloro-3-formylpyridin-4-yl)baMicacid,(2-chloro-3-forMyl-4-pyridinyl)-,1,1-ert-Butyl (2-chloro-3-forMylpyridin-4-yl)carbaMateCarbamic acid, (2-chloro-3-formyl-4-pyridinyl)-, 1,1-dimethy...

Carbamic acid, (2-chloro-3-formyl-4-pyridinyl)-, 1,1-dimethylethyl estertert-butyl(2-chloro-3-formylpyridin-4-yl)carbamateSCHEMBL10085201YNHFPXDHWTUUCL-UHFFFAOYSA-N(2-Chloro-3-formyl-pyridin-4-yl)-carbamic acid tert-butyl esterCS-M1259TKB42362AKOS015969540

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 68.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 17
형식 전하: 0
복잡도: 291

물리화학적 성질

끓는 점: 332 ℃ · 332℃
밀도: 1.314 · 1.314
인화점: 155 ℃ · 155℃
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 11.46 · 11.46±0.70(Predicted)
물리적 상태: 결정성 분말
색상: 하얀색
InChI: 1S/C11H13ClN2O3/c1-11(2,3)17-10(16)14-8-4-5-13-9(12)7(8)6-15/h4-6H,1-3H3,(H,13,14,16)
InChIKey: YNHFPXDHWTUUCL-UHFFFAOYSA-N
SMILES: O=C(OC(C)(C)C)NC1=C(C=O)C(Cl)=NC=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.