CAS No.4125-93-3,H-ASP-OTBU Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4125-93-3
Name:	H-ASP-OTBU

Formula:	C₈H₁₅NO₄
Molecular Weight:	189.211
Synonyms:	Asparticacid, 1-tert-butyl ester (7CI,8CI);H-Asp-OtBu;
Density:	1.126 g/cm³
Melting Point:	180-181 °C (decomp)
Boiling Point:	297.8 °C at 760 mmHg
Flash Point:	133.9 °C
Appearance:	White powder
PSA:	89.62000
LogP:	0.83040

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Standards and Recommendations

Store at 0°C.

Specification

The H-Asp-OtBu is an organic compund with the formula C₈H₁₅NO₄. The systematic name of this chemical is (3S)-3-ammonio-4-tert-butoxy-4-oxobutanoate. With the CAS registry number 4125-93-3, it is also named as L-Aspartic acid, 1-(1,1-dimethylethyl) ester. The product's categories are Amino Acids Derivatives; Aspartic acid [Asp, D]; Amino Acids and Derivatives. It is used as peptide synthesis. Additionally, this chemical should be stored at the temperature of 0°C.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.69; (4)ACD/LogD (pH 7.4): -2.04; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 63.6 ?²; (13)Index of Refraction: 1.475; (14)Molar Refractivity: 45.91 cm³; (15)Molar Volume: 162.7 cm³; (16)Polarizability: 18.2×10^-24 cm³; (17)Surface Tension: 43.6 dyne/cm; (18)Density: 1.162 g/cm³; (19)Flash Point: 133.9 °C; (20)Enthalpy of Vaporization: 59.14 kJ/mol; (21)Boiling Point: 297.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000316 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC(C)(C)C)[C@H](CC([O-])=O)[NH3+]
2. InChI:InChI=1/C8H15NO4/c1-8(2,3)13-7(12)5(9)4-6(10)11/h5H,4,9H2,1-3H3,(H,10,11)/t5-/m0/s1
3. InChIKey:PUWCNJZIFKBDJQ-YFKPBYRVBD