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Boc-(R)-3-amino-4-(4-pyridyl)-butyric acid

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Name

Boc-(R)-3-amino-4-(4-pyridyl)-butyric acid

EINECS N/A
CAS No. 269396-68-1 Density 1.175 g/cm3
PSA 88.52000 LogP 2.38300
Solubility N/A Melting Point N/A
Formula C14H20N2O4 Boiling Point 471.2 °C at 760 mmHg
Molecular Weight 280.32 Flash Point 238.8 °C
Transport Information N/A Appearance N/A
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 269396-68-1 (Boc-(R)-3-amino-4-(4-pyridyl)-butyric acid) Hazard Symbols N/A
Synonyms

4-Pyridinebutanoicacid, beta-[[(1,1-dimethylethoxy)carbonyl]amino]-, (betaR)-;(R)-3-(Boc-amino)-4-(4-pyridyl)butyric acid;(R)-Boc-4-(4-pyridyl)-β-Homoala-OH;Boc-4-(4-pyridyl)-D-β-homoalanine;

 

Boc-(R)-3-amino-4-(4-pyridyl)-butyric acid Specification

The Boc-(R)-3-amino-4-(4-pyridyl)-butyric acid, with the CAS registry number 269396-68-1, is also known as (R)-Boc-4-(4-pyridyl)-β-Homoala-OH. It belongs to the product category of 3-Amino-4-phenylbutanoic Acid Analogs. This chemical's molecular formula is C14H20N2O4 and molecular weight is 280.32. What's more, its systematic name is (3R)-3-[(tert-butoxycarbonyl)amino]-4-pyridin-4-ylbutanoic acid. It is irritant. The product should be sealed and stored in containers with dry inert gas which are placed in cool and dry places. What's more, it should be protected from oxidizers. You should not breathe dust. When using it, you should avoid contacting with skin and eyes. 

Physical properties of Boc-(R)-3-amino-4-(4-pyridyl)-butyric acid are: (1)ACD/LogP: 1.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.05; (4)ACD/LogD (pH 7.4): -1.37; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.6; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 68.73 Å2; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 73.18 cm3; (15)Molar Volume: 238.3 cm3; (16)Surface Tension: 46.8 dyne/cm; (17)Density: 1.175 g/cm3; (18)Flash Point: 238.8 °C; (19)Enthalpy of Vaporization: 77.32 kJ/mol; (20)Boiling Point: 471.2 °C at 760 mmHg; (21)Vapour Pressure: 1.1E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N[C@H](Cc1ccncc1)CC(=O)O
(2)InChI: InChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-11(9-12(17)18)8-10-4-6-15-7-5-10/h4-7,11H,8-9H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
(3)InChIKey: BYTKQINZDKLYGV-LLVKDONJSA-N

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