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CAS No.: | 85642-13-3 |
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Name: | BOC-ALA-NH2 |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C8H16N2O3 |
Molecular Weight: | 188.227 |
Synonyms: | Carbamicacid, (2-amino-1-methyl-2-oxoethyl)-, 1,1-dimethylethyl ester, (S)-;Carbamicacid, [(1S)-2-amino-1-methyl-2-oxoethyl]-, 1,1-dimethylethyl ester (9CI);N-(tert-Butoxycarbonyl)alaninamide;tert-Butyl((1S)-2-amino-1-methyl-2-oxoethyl)carbamate;tert-Butyl((S)-1-amino-1-oxopropan-2-yl)carbamate;Boc-Ala-NH2; |
EINECS: | 1533716-785-6 |
Density: | 1.081 g/cm3 |
Melting Point: | 124-125 °C |
Boiling Point: | 343.1 °C at 760 mmHg |
Flash Point: | 161.3 °C |
Solubility: | at 25 deg C (mg/L): 4089 in water |
PSA: | 81.42000 |
LogP: | 1.47610 |
The Carbamic acid,N-[(1S)-2-amino-1-methyl-2-oxoethyl]-, 1,1-dimethylethyl ester with the CAS number 85642-13-3 is also called Carbamicacid, (2-amino-1-methyl-2-oxoethyl)-, 1,1-dimethylethyl ester, (S)-. The systematic name is N2-(tert-butoxycarbonyl)-L-alaninamide. Its molecular formula is C8H16N2O3.
The properties of the Carbamic acid,N-[(1S)-2-amino-1-methyl-2-oxoethyl]-, 1,1-dimethylethyl ester are: (1)ACD/LogP: 0.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.15; (4)ACD/LogD (pH 7.4): 0.15; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 28.81; (8)ACD/KOC (pH 7.4): 28.81; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 49.85 Å2; (13)Index of Refraction: 1.463; (14)Molar Refractivity: 47.97 cm3; (15)Molar Volume: 174.1 cm3; (16)Polarizability: 19.01×10-24cm3; (17)Surface Tension: 37 dyne/cm; (18)Enthalpy of Vaporization: 58.7 kJ/mol; (19)Vapour Pressure: 7.19×10-5 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](C(=O)N)C
(2)InChI: InChI=1/C8H16N2O3/c1-5(6(9)11)10-7(12)13-8(2,3)4/h5H,1-4H3,(H2,9,11)(H,10,12)/t5-/m0/s1
(3)InChIKey: GZKKSKKIABUUCX-YFKPBYRVBM