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CAS No.: | 120219-17-2 |
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Name: | (2S,3S)-2-ISOCYANATO-3-METHYLVALERIC ACID METHYL ESTER |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C8H13NO3 |
Molecular Weight: | 171.196 |
Synonyms: | Pentanoicacid, 2-isocyanato-3-methyl-, methyl ester, [S-(R*,R*)]-; |
Density: | 1.04 g/cm3 |
Boiling Point: | 203.1 °C at 760 mmHg |
Flash Point: | 68.7 °C |
PSA: | 55.73000 |
LogP: | 0.90990 |
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The Pentanoic acid,2-isocyanato-3-methyl-, methyl ester, (2S,3S)-, with its CAS registry number 120219-17-2, has the systematic name of methyl N-(oxomethylidene)-L-isoleucinate. With its molecular foumula of C8H13NO3, it has the formula weight of 171.19. Besides, its product categories are including Chiral Building Blocks; Isocyanates (Chiral); Synthetic Organic Chemistry.
The characteristics of Pentanoic acid,2-isocyanato-3-methyl-, methyl ester, (2S,3S)- are as follows: (1)ACD/LogP: 2.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.69; (4)ACD/LogD (pH 7.4): 2.69; (5)ACD/BCF (pH 5.5): 64.95; (6)ACD/BCF (pH 7.4): 64.95; (7)ACD/KOC (pH 5.5): 690.31; (8)ACD/KOC (pH 7.4): 690.31; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 55.73 Å2; (13)Index of Refraction: 1.459; (14)Molar Refractivity: 45 cm3; (15)Molar Volume: 164.4 cm3; (16)Polarizability: 17.84×10-24cm3; (17)Surface Tension: 31.9 dyne/cm; (18)Density: 1.04 g/cm3; (19)Flash Point: 68.7 °C; (20)Enthalpy of Vaporization: 43.93 kJ/mol; (21)Boiling Point: 203.1 °C at 760 mmHg; (22)Vapour Pressure: 0.283 mmHg at 25°C.
What's more, the following datas could be converted into the molecular structure:
(1)SMILES:O=C(OC)[C@@H](/N=C=O)[C@H](CC)C
(2)InChI:InChI=1/C8H13NO3/c1-4-6(2)7(9-5-10)8(11)12-3/h6-7H,4H2,1-3H3/t6-,7-/m0/s1
(3)InChIKey:OLHBZFKROSWSCI-BQBZGAKWBZ
(4)Std. InChI:InChI=1S/C8H13NO3/c1-4-6(2)7(9-5-10)8(11)12-3/h6-7H,4H2,1-3H3/t6-,7-/m0/s1
(5)Std. InChIKey:OLHBZFKROSWSCI-BQBZGAKWSA-N