750 AstraZeneca ELN dataset
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IDENTITY
结构与身份
- 标准SMILES
- C[C@@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1
- InChIKey
- KECPRZHCNCDSET-SECBINFHSA-N
- 分子式
- C13H18BrNO2
- 平均分子量
- 300.19 g/mol
- 单同位素质量
- 299.05209
COMPUTED
结构计算性质
- XLogP
- 3.5
- 极性表面积
- 38.3 Ų
- 氢键供体
- 1
- 氢键受体
- 2
- 可旋转键
- 4
- 重原子
- 17
- 形式电荷
- 0
- 复杂度
- 255
GHS
GHS分类
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
ALIASES
名称与别名
(R)-tert-Butyl (1-(4-bromophenyl)ethyl)carbamateRefChem:407451881-555-3578729-21-2(R)-N-Boc-1-(4-bromophenyl)ethylaminetert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamateMFCD11506010(R)-tert-butyl 1-(4-bromophenyl)ethylcarbamate(R)-[1-(4-Bromo-phenyl)-ethyl]-carbamic acid tert-butyl esterTERT-BUTYL [(1R)-1-(4-BROMOPHENYL)ETHYL]CARBAMATECarbamic acid, [(1R)-1-(4-bromophenyl)ethyl]-, 1,1-dimethylethyl ester(R)-tert-butyl(1-(4-bromophenyl)ethyl)carbamatetert-butyl (R)-(1-(4-bromophenyl)ethyl)carbamateSCHEMBL1754171DTXSID30680975KECPRZHCNCDSET-SECBINFHSA-NCS-B0041AKOS016842781N-[(1R)-1-(4-bromophenyl)ethyl]-carbamic acid-1,1-dimethylethyl esterAC-29333
REACTIONS
