| Identification | More | [Name]
3-AMINO-3-(4-CHLOROPHENYL)PROPIONIC ACID | [CAS]
19947-39-8 | [Synonyms]
3-AMINO-3-(4-CHLOROPHENYL)PROPANOIC ACID
3-AMINO-3-(4-CHLOROPHENYL)PROPIONIC ACID
3-AMINO-3-(P-CHLOROPHENYL)PROPIONIC ACID
AKOS BBS-00001407
BUTTPARK 94\04-04
DL-3-AMINO-3-(4'-CHLOROPHENYL)PROPIONIC ACID
DL-3-AMINO-3-(4-CHLORO-PHENYL)-PROPIONIC ACID
DL-BETA-(P-CHLOROPHENYL)ALANINE
RARECHEM AK HC T318
3-AMINO-3-(4-CHLOROPHENYL)PROPIONIC ACI&
3-(P-CHLOROPHENYL)-DL-BETA-ALANINE
3-AMINO-3-(P-CHLOROPHENYL)PROPIONIC ACID 98%
β-Amino-4-chlorobenzenepropanoic acid | [EINECS(EC#)]
640-876-7 | [Molecular Formula]
C9H10ClNO2 | [MDL Number]
MFCD00126370 | [Molecular Weight]
199.63 | [MOL File]
19947-39-8.mol |
| Chemical Properties | Back Directory | [Appearance]
off-white powder | [Melting point ]
223 °C (dec.)(lit.) | [Boiling point ]
345.8±32.0 °C(Predicted) | [density ]
1.2409 (rough estimate) | [refractive index ]
1.5790 (estimate) | [storage temp. ]
Sealed in dry,Room Temperature | [form ]
Powder | [pka]
3.62±0.10(Predicted) | [color ]
Off-white | [BRN ]
2365902 | [InChI]
1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13) | [InChIKey]
BXGDBHAMTMMNTO-UHFFFAOYSA-N | [SMILES]
NC(CC(O)=O)c1ccc(Cl)cc1 | [CAS DataBase Reference]
19947-39-8(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S24/25:Avoid contact with skin and eyes . | [WGK Germany ]
3
| [Hazard Note ]
Irritant | [HazardClass ]
IRRITANT | [HS Code ]
29224999 | [Storage Class]
11 - Combustible Solids |
| Hazard Information | Back Directory | [Chemical Properties]
off-white powder | [Synthesis]
To 25 mL of ethanol were sequentially added 5.00 g (35.6 mmol) of 4-chlorobenzaldehyde, 3.70 g (35.6 mmol) of malonic acid and 4.10 g (53.2 mmol) of ammonium acetate, and the reaction mixture was stirred at reflux for 8 hr at 75 to 80°C. The reaction was carried out by stirring the mixture for 1 hr at room temperature. After completion of the reaction, the mixture was continued to be stirred at room temperature for 1 h. Subsequent filtration afforded 5.9 g of 3-amino-3-(4-chlorophenyl)propionic acid (racemic mixture) as a white powder (82.3% isolated yield based on 4-chlorobenzaldehyde). The physical properties of the compound were as follows: 1H-NMR (δ, ppm, D2O): 2.93 (dd, 1H, J = 17.1, 6.8 Hz), 3.04 (dd, 1H, J = 17.1, 7.8 Hz), 4.63 (dd, 1H, J = 7.8, 6.8 Hz), 7.22 (s, 1H), 7.24 (s, 1H), 7.47 (s, 1H), 7.49 (s, 1H); 13C-NMR (δ, ppm, D2O): 40.4, 53.9, 126.0, 131.9, 135.3, 137.1, 175.9; MS (EI) m/z: 199 (M+); MS (CI, i-C4H10) m/z: 200 (MH+). | [References]
[1] Patent: EP1621529, 2006, A1. Location in patent: Page/Page column 31
[2] Preparative Biochemistry and Biotechnology, 2013, vol. 43, # 2, p. 207 - 216
[3] European Journal of Medicinal Chemistry, 2018, vol. 156, p. 252 - 268
[4] Advanced Synthesis and Catalysis, 2017, vol. 359, # 9, p. 1570 - 1576
[5] Heterocycles, 1989, vol. 28, # 2, p. 1015 - 1035 |
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