Butanoic acid,2-amino-3-oxo- supplier

Name
Butanoic acid, 2-amino-3-oxo- (9CI)
EINECS
CAS No. 6531-42-6
Density 1.295 g/cm³
Solubility
Melting Point
Formula C₄H₇NO₃
Boiling Point 276 °C at 760 mmHg
Molecular Weight 117.10328
Flash Point 120.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Acetoaceticacid, 2-amino- (6CI,7CI,8CI);2-Amino-3-ketobutyrate;
PSA 80.39000
LogP -0.31240

Butanoic acid,2-amino-3-oxo- Specification

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

Product Name

Butanoic acid, 2-amino-3-oxo- (9CI)

Butanoic acid,2-amino-3-oxo- Specification

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