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| CAS No.: | 93267-04-0 |
|---|---|
| Name: | BOC-BETA-IODO-ALA-OME |
| Article Data: | 34 |
| Molecular Structure: | |
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| Formula: | C9H16INO4 |
| Molecular Weight: | 329.135 |
| Synonyms: | (2R)-3-Iodo-2-(tert-butoxycarbonylamino)propanoicacid methyl ester;(R)-Methyl 2-(tert-butoxycarbonylamino)-3-iodopropanoate;Methyl (R)-2-(tert-butoxycarbonylamino)-3-iodopropanoate;Boc-b-iodo-Ala-OMe;Boc-β-iodo-Ala-OMe; |
| Density: | 1.551 g/cm3 |
| Melting Point: | 50-52 °C |
| Boiling Point: | 356.5 °C at 760 mmHg |
| Flash Point: | 169.4 °C |
| Solubility: | Soluble in water and 1% acetic acid. |
| Appearance: | White fine crystals |
| Safety: | 24/25 |
| PSA: | 64.63000 |
| LogP: | 1.87860 |
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Specification
The L-Alanine,N-[(1,1-dimethylethoxy)carbonyl]-3-iodo-, methyl ester, with the CAS registry number 93267-04-0, is also known as Boc-3-Iodo-L-alanine methyl ester. It belongs to the product categories of Chiral; β-Alanine [β-Ala]; Boc-Amino Acids and Derivative; Boc-Amino Acid Series. This chemical's molecular formula is C9H16INO4 and molecular weight is 329.13. What's more, its IUPAC name is called Methyl (2R)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate. It is white fine crystals and should be kept at 2-8 °C.
Physical properties about L-Alanine,N-[(1,1-dimethylethoxy)carbonyl]-3-iodo-, methyl ester are: (1)ACD/LogP: 2.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.94; (4)ACD/LogD (pH 7.4): 2.94; (5)ACD/BCF (pH 5.5): 101.64; (6)ACD/BCF (pH 7.4): 101.55; (7)ACD/KOC (pH 5.5): 951.22; (8)ACD/KOC (pH 7.4): 950.37; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 63.78 cm3; (15)Molar Volume: 212.1 cm3; (16)Surface Tension: 40.1 dyne/cm; (17)Density: 1.551 g/cm3; (18)Flash Point: 169.4 °C; (19)Enthalpy of Vaporization: 60.17 kJ/mol; (20)Boiling Point: 356.5 °C at 760 mmHg; (21)Vapour Pressure: 2.91E-05 mmHg at 25 °C; (22)Melting point: 50-52 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)OC)CI
(2) InChI: InChI=1/C9H16INO4/c1-9(2,3)15-8(13)11-6(5-10)7(12)14-4/h6H,5H2,1-4H3,(H,11,13)/t6-/m0/s1
(3) InChIKey: UGZBFCCHLUWCQI-LURJTMIEBL