beta-Guanidinopropionic acid

The IUPAC name of b-Alanine, N-(aminoiminomethyl)- is 3-(diaminomethylideneamino)propanoic acid. With the CAS registry number 353-09-3, it is also named as Guanidinopropionic acid. It is is a white crystalline powder which is soluble in water.  

The other characteristics of this product can be summarized as: (1)ACD/LogP: -1.18; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -3.55; (4)ACD/LogD (pH 7.4): -3.68; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 5; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.574; (12)Molar Refractivity: 29.56 cm³; (13)Molar Volume: 89.5 cm³; (14)Polarizability: 11.71×10^-24 cm³; (15)Surface Tension: 65 dyne/cm; (16)Enthalpy of Vaporization: 66.13 kJ/mol; (17)Vapour Pressure: 4.73E-06 mmHg at 25°C; (18)Rotatable Bond Count: 3; (19)Tautomer Count: 2; (20)Exact Mass: 131.069477; (21)MonoIsotopic Mass: 131.069477; (22)Topological Polar Surface Area: 102; (23)Heavy Atom Count: 9.

Preparation of b-Alanine, N-(aminoiminomethyl)-: It can be obtained by b-alanine and amino-imino-methanesulfonic acid. This reaction needs reagent K₂CO₃ and solvent H₂O at Ambient temperature. The reaction time is 24 hours. The yield is 75%.

Uses OF b-Alanine, N-(aminoiminomethyl)-: It is used as food, beverage, feed additives, dietary supplement, cosmetics surfactants and pharmaceutical raw materials, etc. It is also used in treating or preventing certain metabolic disorders of human and animal metabolism. Additionally, it can reacts with acetic acid ethyl ester to get 3-{[(acetylamino)(imino)methyl]amino}propanoic acid. This reaction needs reagent NaOMe and MeOH at temperature of 55 °C. The reaction time is 48 hours. The yield is 59%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)CC/N=C(\N)N
2. InChI:InChI=1/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)