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| CAS No.: | 284493-72-7 |
|---|---|
| Name: | 3-[(TERT-BUTOXYCARBONYL)AMINO]-3-(4-FLUOROPHENYL)PROPANOIC ACID |
| Molecular Structure: | |
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|
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| Formula: | C14H18FNO4 |
| Molecular Weight: | 283.3 |
| Synonyms: | 3-[(tert-Butoxycarbonyl)amino]-3-(4-fluorophenyl)propanoic acid; |
| EINECS: | 604-604-1 |
| Density: | 1.214g/cm3 |
| Melting Point: | 152-154°C (dec.) |
| Boiling Point: | 424.5 °C at 760 mmHg |
| Flash Point: | 210.5 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26 |
| PSA: | 75.63000 |
| LogP: | 3.25710 |
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Specification
The 3-(Boc-amino)-3-(4-fluorophenyl)propionic acid, with cas registry number 284493-72-7, has the systematic name of 3-[(tert-butoxycarbonyl)amino]-3-(4-fluorophenyl)propanoic acid. This chemical should store at the temperature of -20°C. What's more, it is a kind of white to off-white powder or chunks.
Physical properties about this chemical are: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.41; (4)ACD/LogD (pH 7.4): -0.35; (5)ACD/BCF (pH 5.5): 3.31; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 33.79; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 70.49 cm3; (15)Molar Volume: 233.2 cm3; (16)Polarizability: 27.94×10-24cm3; (17)Surface Tension: 43.2 dyne/cm; (18)Enthalpy of Vaporization: 71.58 kJ/mol; (19)Vapour Pressure: 5.8E-08 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The 3-(Boc-amino)-3-(4-fluorophenyl)propionic acid irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1)C(NC(=O)OC(C)(C)C)CC(=O)O
(2)InChI: InChI=1/C14H18FNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
(3)InChIKey: WRVBNEFIXONNFA-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
(5)Std. InChIKey: WRVBNEFIXONNFA-UHFFFAOYSA-N