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| CAS No.: | 367278-49-7 |
|---|---|
| Name: | (R)-3-t-Butyl-beta-alanine |
| Molecular Structure: | |
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| Formula: | C7H15NO2 |
| Molecular Weight: | 145.202 |
| Synonyms: | (3R)-3-Amino-4,4-dimethylpentanoic acid;(3R)-3-Ammonio-4,4-dimethylpentanoate; |
| Density: | 1.016 g/cm3 |
| Boiling Point: | 241.6 °C at 760 mmHg |
| Flash Point: | 99.9 °C |
| PSA: | 63.32000 |
| LogP: | 1.53480 |
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Specification
The (R)-3-t-Butyl-beta-alanine, with the CAS registry number 367278-49-7, is also known as (3R)-3-Amino-4,4-dimethylpentanoic acid. This chemical's molecular formula is C7H15NO2 and molecular weight is 145.20. What's more, its systematic name is (3R)-3-Ammonio-4,4-dimethylpentanoate.
Physical properties of (R)-3-t-Butyl-beta-alanine are: (1)ACD/LogP: 0.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.79; (4)ACD/LogD (pH 7.4): -1.78; (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: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.465; (14)Molar Refractivity: 39.5 cm3; (15)Molar Volume: 142.8 cm3; (16)Polarizability: 15.6×10-24 cm3; (17)Surface Tension: 37.7 dyne/cm; (18)Density: 1.016 g/cm3; (19)Flash Point: 99.9 °C; (20)Enthalpy of Vaporization: 52.71 kJ/mol; (21)Boiling Point: 241.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0118 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-]C(=O)C[C@@H]([NH3+])C(C)(C)C
(2)InChI: InChI=1/C7H15NO2/c1-7(2,3)5(8)4-6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m1/s1
(3)InChIKey: MIMSUZKTGRXZNZ-RXMQYKEDBQ