Boc-L-3,5-difluorophenylalanine supplier

Name
BOC-L-3,5-DIFLUOROPHE
EINECS
CAS No. 205445-52-9
Article Data1
CAS DataBase
Density 1.27 g/cm³
Solubility
Melting Point 115℃
Formula C₁₄H₁₇F₂NO₄
Boiling Point 417.6 °C at 760mmHg
Molecular Weight 301.29
Flash Point 206.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms (2S)-2-[(tert-Butoxycarbonyl)amino]-3-(3,5-difluorophenyl)propanoicacid;(2S)-2-[(tert-Butoxycarbonyl)amino]-3-(3,5-difluorophenyl)propionic acid;(2S)-2-[(tert-Butoxycarbonyl)amino]-3-(3,5-difluorophenyl)propionicaci;(S)-N-Boc-3,5-difluorophenylalanine;2-(S)-[(tert-Butoxycarbonyl)amino]-3-(3,5-difluorophenyl)propionic acid;N-(tert-Butoxycarbonyl)-3,5-difluoro-L-phenylalanine;N-Boc-L-3,5-difluorophenylalanine;
PSA 75.63000
LogP 2.87610

Boc-L-3,5-difluorophenylalanine Specification

The IUPAC name of L-Phenylalanine,N-[(1,1-dimethylethoxy)carbonyl]-3,5-difluoro- is (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid. With the CAS registry number 205445-52-9, it is also named as (S)-2-tert-Butoxycarbonylamino-3-(3,5-difluoro-phenyl)-propionic acid. The product's categories are Amino Acids; Phenylalanine Analogs and Other Aromatic alpha Amino Acids; Amino Acid Derivatives; Peptide. In addition, this chemical should be stored at 0°C.

The other characteristics of L-Phenylalanine,N-[(1,1-dimethylethoxy)carbonyl]-3,5-difluoro- can be summarized as: (1)ACD/LogP: 3.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.9; (4)ACD/LogD (pH 7.4): -0.49; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.31; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6 ; (12)Index of Refraction: 1.506; (13)Molar Refractivity: 70.44 cm³; (14)Molar Volume: 237 cm³; (15)Polarizability: 27.92×10^-24 cm³; (16)Surface Tension: 42 dyne/cm; (17)Enthalpy of Vaporization: 70.75 kJ/mol; (18)Vapour Pressure: 1.01E-07 mmHg at 25°C; (19)Rotatable Bond Count: 6; (20)Tautomer Count: 2; (21)Exact Mass: 301.112564; (22)MonoIsotopic Mass: 301.112564; (23)Topological Polar Surface Area: 75.6; (24)Heavy Atom Count: 21; (25)Complexity: 374; (26)Defined Atom StereoCenter Count: 1.

People can use the following data to convert to the molecule structure.
1. SMILES:Fc1cc(cc(F)c1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
2. InChI:InChI=1/C14H17F2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-9(15)7-10(16)5-8/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
3. InChIKey:CZBNUDVCRKSYDG-NSHDSACABW
4. Std. InChI:InChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-9(15)7-10(16)5-8/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
5. Std. InChIKey:CZBNUDVCRKSYDG-NSHDSACASA-N

Product Name

BOC-L-3,5-DIFLUOROPHE

Boc-L-3,5-difluorophenylalanine Specification

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