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Name |
Butanoic acid,2-amino-3-oxo- |
EINECS | N/A |
CAS No. | 6531-42-6 | Density | 1.295 g/cm3 |
PSA | 80.39000 | LogP | -0.31240 |
Solubility | N/A | Melting Point |
N/A |
Formula | C4H7NO3 | Boiling Point | 276 °C at 760 mmHg |
Molecular Weight | 117.10328 | Flash Point | 120.7 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Acetoaceticacid, 2-amino- (6CI,7CI,8CI);2-Amino-3-ketobutyrate; |
The IUPAC name of Butanoic acid,2-amino-3-oxo- is 2-amino-3-oxobutanoic acid. With the CAS registry number 6531-42-6, it is also named as 2-Amino-3-ketobutyrate. The product's category is Acetylgroup. In addition, its molecular formula is C4H7NO3 and its molecular weight is 117.10328. It is an unstable intermediate in threonine dehydrogenase-initiated pathway for threonine utilization.
The other characteristics of Butanoic acid,2-amino-3-oxo- can be summarized as: (1)ACD/LogP: -0.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.73; (4)ACD/LogD (pH 7.4): -2.93; (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: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.479; (14)Molar Refractivity: 25.66 cm3; (15)Molar Volume: 90.3 cm3; (16)Polarizability: 10.17×10-24cm3; (17)Surface Tension: 53.6 dyne/cm; (18)Density: 1.295 g/cm3; (19)Flash Point: 120.7 °C; (20)Enthalpy of Vaporization: 56.62 kJ/mol; (21)Boiling Point: 276 °C at 760 mmHg; (22)Vapour Pressure: 0.00135 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(C)C(N)C(=O)O
(2)InChI: InChI=1/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)
(3)InChIKey: SAUCHDKDCUROAO-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)
(5)Std. InChIKey: SAUCHDKDCUROAO-UHFFFAOYSA-N