Basic information
- CAS
94838-59-2- Standard SMILES
CC(C)(C)OC(=O)NCCc1ccc(N)cc1- InChIKey
HOPALBZGTWDOTL-UHFFFAOYSA-N- Molecular formula
- C13H20N2O2
- Average molar mass
- 236.31 g/mol
- Monoisotopic mass
- 236.15247788
Overview
See also: 4-(2-Aminoethyl)aniline, 4-BOC protected (annotation moved to).
Names & identifiers
- Preferred name
- Tert-butyl 4-aminophenethylcarbamate
- IUPAC
- tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate
- English name
- [2-(4-Amino-phenyl)-ethyl]-carbamic acid tert-butyl ester
- Molecular formula
- C13H20N2O2
- Molecular weight
- 236.31
Names & synonyms
tert-butyl 4-aminophenethylcarbamateDTXSID20327605RefChem:1099557DTXCID9027871694838-59-24-[2-(BOC-AMINO)ETHYL]ANILINE[2-(4-Amino-phenyl)-ethyl]-carbamic acid tert-butyl estertert-butyl N-[2-(4-aminophenyl)ethyl]carbamateMFCD05663961N-Boc-4-aminophenethylamine[2-(4-Aminophenyl)ethyl]carbamic acid tert-butyl estertert-butyl [2-(4-aminophenyl)ethyl]carbamate
Show more names
TERT-BUTYL-2-(4-AMINOPHENYL)ETHYLCARBAMATE[2-(4-AMINO-PHENYL)-ETHYL]-CARBAM4-(2-Aminoethyl)aniline, 4-BOC protectedtert-Butyl [2-(4-aminophenyl)ethyl]malonate2-(4-Aminoa-phenyl)-ethyl]-carbamic acid tert-butyl ester[2-(4-Hydroxy-phenyl)-ethyl]-carbamic acid ter-butyl ester
NSC669666Carbamic acid, [2-(4-aminophenyl)ethyl]-, 1,1-dimethylethyl ester (9CI); N-tert-Butoxycarbonyl-2-(4-aminophenyl)ethylamine; N-tert-Butoxycarbonyl-4-aminophenethylamine; [2-(4-Aminophenyl)ethyl]carbamic acid tert-butyl ester; tert-Butyl (2-(4-Aminophenyl)ethyl)carbamate; tert-Butyl 4-aminophenethylcarbamatetert-butyl (4-aminophenethyl)carbamateSCHEMBL448114SCHEMBL78789724-(N-Boc-2-aminoethyl)anilineCHEMBL2008649Tert-butyl 2-(4-aminophenyl)ethylcarbamate hydrochloride
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 64.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 240
Physicochemical properties
- Melting point
- 71 · 71 - 73°C
- Boiling point
- 396.8 · 396.8±25.0 °C(Predicted)
- Density
- 1.077 · 1.077±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C(protect from light)
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 12.81 · 12.81±0.46(Predicted)
- color
- Brown
- Water Solubility
- Slightly soluble in water.
- InChI
- InChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15-9-8-10-4-6-11(14)7-5-10/h4-7H,8-9,14H2,1-3H3,(H,15,16)
- InChIKey
- HOPALBZGTWDOTL-UHFFFAOYSA-N
- SMILES
- C(OC(C)(C)C)(=O)NCCC1=CC=C(N)C=C1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H332-H335
Safety & regulation
Safety data
- ridadr
- 2811
- hs_code
- 2921599090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- 6.1
- packing_group
- Ⅲ
- Hazard statements
- H302-H312-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses4-[2-(Boc-amino)ethyl]aniline is used as a intermediate for chemical research.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
苏州奥佰医药科技有限公司1483287082 19962651230 · [email protected]
Related reactions
52 records
Compound notes
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