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99-16-1

Basic Information
CAS No.: 99-16-1
Name: Acetic acid,2,2-bis[(aminocarbonyl)amino]-
Article Data: 18
Cas Database
Molecular Structure:
Molecular Structure of 99-16-1 (Acetic acid,2,2-bis[(aminocarbonyl)amino]-)
Formula: C4H8N4O4
Molecular Weight: 176.132
Synonyms: Aceticacid, bis[(aminocarbonyl)amino]- (9CI);Acetic acid, diureido- (7CI,8CI);Allantoic acid (6CI);bis(carbamoylamino)acetic acid;2,2-di[(aminocarbonyl)amino]acetic acid;Acetic acid, bis[(aminocarbonyl)amino]-;Bis(carbamoylamino)acetic acid;
EINECS: 202-735-4
Density: 1.618 g/cm3
Melting Point: 168 °C
Boiling Point: 439.2 °C at 760 mmHg
Flash Point: 219.4 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 147.54000
LogP: -0.08390
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Specification

The Acetic acid,2,2-bis[(aminocarbonyl)amino]-, with the CAS registry number 99-16-1 and EINECS registry number 202-735-4, has the systematic name of bis(carbamoylamino)acetic acid. It belongs to the product categories of Amino Acids and Small molecule. And the molecular formula of the chemical is C4H8N4O4. What's more, it should be stored at 2-8°C.

The characteristics of Acetic acid,2,2-bis[(aminocarbonyl)amino]- are as followings: (1)ACD/LogP: -1.87; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -4.38; (4)ACD/LogD (pH 7.4): -5.54; (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: 8; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 73.4 Å2; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 36.42 cm3; (15)Molar Volume: 108.7 cm3; (16)Polarizability: 14.43×10-24cm3; (17)Surface Tension: 89.4 dyne/cm; (18)Density: 1.618 g/cm3; (19)Flash Point: 219.4 °C; (20)Enthalpy of Vaporization: 76.33 kJ/mol; (21)Boiling Point: 439.2 °C at 760 mmHg; (22)Vapour Pressure: 6.07E-09 mmHg at 25°C.

Uses of Acetic acid,2,2-bis[(aminocarbonyl)amino]-: It can react with diazomethane to produce diureido-acetic acid methyl ester. This reaction will need menstruum diethyl ether and methanol. The reaction time is 24 hours, and the yield is about 79%.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(NC(C(=O)O)NC(=O)N)N
(2)InChI: InChI=1/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)
(3)InChIKey: NUCLJNSWZCHRKL-UHFFFAOYAF