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Boc-3-Iodo-L-alanine methyl ester

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Name

Boc-3-Iodo-L-alanine methyl ester

EINECS N/A
CAS No. 93267-04-0 Density 1.551 g/cm3
PSA 64.63000 LogP 1.87860
Solubility Soluble in water and 1% acetic acid. Melting Point 50-52 °C
Formula C9H16INO4 Boiling Point 356.5 °C at 760 mmHg
Molecular Weight 329.135 Flash Point 169.4 °C
Transport Information N/A Appearance White fine crystals
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 93267-04-0 (BOC-BETA-IODO-ALA-OME) Hazard Symbols N/A
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;

Article Data 34

Boc-3-Iodo-L-alanine methyl ester 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

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