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| CAS No.: | 167834-24-4 |
|---|---|
| Name: | (S)-3-Amino-3-phenylpropanoic acid ethyl ester hydrochloride |
| Molecular Structure: | |
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| Formula: | C11H15NO2.HCl |
| Molecular Weight: | 229.70 |
| Synonyms: | Benzenepropanoicacid, b-amino-, ethyl ester,hydrochloride, (S)-;Benzenepropanoic acid, b-amino-, ethyl ester, hydrochloride, (bS)- (9CI);S-3-amino-3-phenylpropanoic acid ethyl ester; |
| EINECS: | 605-490-5 |
| Melting Point: | 117 °C |
| Boiling Point: | 332.6 °C at 760 mmHg |
| Flash Point: | 154.9 °C |
| Appearance: | white powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26 |
| PSA: | 52.32000 |
| LogP: | 3.14190 |
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Specification
The (S)-3-Amino-3-phenylpropanoic acid ethyl ester hydrochloride, with the cas number 167834-24-4, is also called Benzenepropanoic acid, b-amino-, ethyl ester,hydrochloride (1:1), (bS)-. Both the systematic name and IUPAC name are ethyl (3S)-3-amino-3-phenylpropanoate hydrochloride. Its molecular formula is C11H15NO2.HCl. This chemical is white powder.
The properties of the chemical are: (1)ACD/LogP: 1.86; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 52.32 Å2; (7)Flash Point: 154.9 °C; (8)Enthalpy of Vaporization: 58.68 kJ/mol; (9)Boiling Point: 332.6 °C at 760 mmHg; (10)Vapour Pressure: 0.000104 mmHg at 25°C.
While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: N[C@@H](CC(=O)OCC)c1ccccc1.Cl
(2)InChI: InChI=1/C11H15NO2.ClH/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9;/h3-7,10H,2,8,12H2,1H3;1H/t10-;/m0./s1
(3)InChIKey: ATSZQDTVNRNXKB-PPHPATTJBX