CAS 107045-28-3 tert-Butyl 4-(aminomethyl)benzoate (HCID 14514888)

기본 정보

CAS: 107045-28-3
표준 SMILES: CC(C)(C)OC(=O)c1ccc(CN)cc1
InChIKey: YCEJUWBZSJVVNE-UHFFFAOYSA-N
분자식: C12H17NO2
평균 분자량: 207.27 g/mol
단동위원소 질량: 207.12592879

이름 및 식별자

우선 이름: tert-Butyl 4-(aminomethyl)benzoate
IUPAC: tert-butyl 4-(aminomethyl)benzoate
현지명: tert-부틸4-(아미노메틸)벤조에이트
영어명: tert-butyl 4-(aMinoMethyl)benzoate
분자식: C12H17NO2
분자량: 207.27

이름 및 동의어

tert-butyl 4-(aminomethyl)benzoate107045-28-3DTXSID20561183RefChem:383531DTXCID20511961826-629-8Tert-butyl 4-aminomethyl-benzoate4-(Aminomethyl)benzoic acid tert-butyl esterMFCD049734514-Amino-methyl-benzoic acid mono tert-butyl esterSCHEMBL422913SCHEMBL7328760

이름 더 보기

tert-부틸4-(아미노메틸)벤조에이트Butyl-4-amino-Methyl-Benzoic acid esterBenzoic acid, 4-(aminomethyl)-, 1,1-dimethylethyl ester

CHEMBL5020888tert-butyl4-(aminomethyl)benzoateYCEJUWBZSJVVNE-UHFFFAOYSA-NHEA04528AB6520AKOS008140762AS-7052SB30469

데이터베이스 식별자

CAS: 107045-28-3
PubChem CID: 14514888
DTXSID: DTXSID20561183
ChEMBL: CHEMBL5020888
EC Number: 826-629-8

물성

구조 계산 물성

XLogP: 2
극성 표면적: 52.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 15
형식 전하: 0
복잡도: 212

물리화학적 성질

끓는 점: 311.8 · 311.8±25.0 °C(Predicted)
밀도: 1.052 · 1.052±0.06 g/cm3(Predicted)
저장 조건: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
산도 계수 (pKa): 8.66 · 8.66±0.10(Predicted)
InChI: InChI=1S/C12H17NO2/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-7H,8,13H2,1-3H3
InChIKey: YCEJUWBZSJVVNE-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)C1=CC=C(CN)C=C1

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (50%)；Eye Irrit. 2A (50%)；STOT SE 3 (100%)

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

응용 분야

용도Tert-butyl 4-(aminomethyl)benzoate is a reactant in the preparation of benzimidazoles and analogs and their use as protein kinase inhibitors.

상·하류 제품 정보

상류 원료

Benzyl 4-(Tert-Butoxycarbonyl)Benzylcarbamate

공급사33 곳

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]

화합물 노트

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