Asparagine, monohydrate(9CI) (69833-18-7)

The DL-Asparagine hydrate with the CAS number 69833-18-7 is also called Asparagine, monohydrate(9CI). The IUPAC name is 2,4-diamino-4-oxobutanoic acid hydrate. Its molecular formula is C₄H₁₀N₂O₄. The EINECS registry number is 221-521-1. While using this chemical, you should avoid it contact with skin and eyes.

The properties of the DL-Asparagine hydrate are: (1)ACD/LogP: -1.51; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -4; (4)ACD/LogD (pH 7.4): -4.07; (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: 5; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 49.85Ų; (13)Enthalpy of Vaporization: 76.17 kJ/mol; (14)Vapour Pressure: 6.74×10^-9 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N)CC(N)C(=O)O.O
(2)InChI: InChI=1/C4H8N2O3.H2O/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H2,6,7)(H,8,9);1H2
(3)InChIKey: RBMGJIZCEWRQES-UHFFFAOYAW