Basic Information | Post buying leads | Suppliers |
Name |
Boc-(S)-3-Amino-4-(2-cyanophenyl)butanoic acid |
EINECS | N/A |
CAS No. | 270065-83-3 | Density | 1.19 g/cm3 |
PSA | 99.42000 | LogP | 2.85968 |
Solubility | N/A | Melting Point |
N/A |
Formula | C16H20N2O4 | Boiling Point | 496.8 °C at 760 mmHg |
Molecular Weight | 304.346 | Flash Point | 254.2 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 22-24/25 | Risk Codes | N/A |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Benzenebutanoic acid,2-cyano-beta-[[(1,1-dimethylethoxy)carbonyl]amino]-,(betaS)-;(S)-3-(Boc-amino)-4-(2-cyanophenyl)butyric acid;(S)-Boc-2-cyano-β-Homophe-OH;Boc-2-cyano-L-β-homophenylalanine; |
The Boc-(S)-3-Amino-4-(2-cyano-phenyl)-butyric acid, with the CAS registry number 270065-83-3, is also known as (S)-Boc-2-cyano-β-Homophe-OH. It belongs to the product categories of 3-Amino-4-phenylbutanoic Acid Analogs; B-Amino. This chemical's molecular formula is C16H20N2O4 and molecular weight is 304.34. What's more, its systematic name is (3S)-3-[(tert-butoxycarbonyl)amino]-4-(2-cyanophenyl)butanoic 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. You should not breathe dust. When using it, you should avoid contacting with skin and eyes.
Physical properties of Boc-(S)-3-Amino-4-(2-cyano-phenyl)-butyric acid are: (1)ACD/LogP: 2.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.33; (4)ACD/LogD (pH 7.4): -0.45; (5)ACD/BCF (pH 5.5): 2.93; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 32.29; (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: 79.63 Å2; (13)Index of Refraction: 1.544; (14)Molar Refractivity: 80.13 cm3; (15)Molar Volume: 253.6 cm3; (16)Surface Tension: 52.2 dyne/cm; (17)Density: 1.19 g/cm3; (18)Flash Point: 254.2 °C; (19)Enthalpy of Vaporization: 80.52 kJ/mol; (20)Boiling Point: 496.8 °C at 760 mmHg; (21)Vapour Pressure: 1.1E-10 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](Cc1ccccc1C#N)CC(=O)O
(2)InChI: InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(9-14(19)20)8-11-6-4-5-7-12(11)10-17/h4-7,13H,8-9H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1
(3)InChIKey: HBMUTHPYXNFHBB-ZDUSSCGKSA-N