Allantoic acid

HCID 203CAS 99-16-1
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Basic information

Standard SMILES
NC(=O)NC(NC(N)=O)C(=O)O
InChIKey
NUCLJNSWZCHRKL-UHFFFAOYSA-N
Molecular formula
C4H8N4O4
Average molar mass
176.13 g/mol
Monoisotopic mass
176.05455474

Overview

Allantoic acid is a member of the class of ureas that consists of acetic acid in which the two methyl hydrogens are replaced by carbamoylamino groups respectively. It has a role as a mouse metabolite and a plant metabolite. It is a conjugate acid of an allantoate.

Names & identifiers

Preferred name
Allantoic acid
IUPAC
2,2-bis(carbamoylamino)acetic acid
English name
ALLANTOIC ACID
Molecular formula
C4H8N4O4
Molecular weight
176.13

Names & synonyms

Allantoic acid99-16-1Diureidoacetic acid2,2-bis(carbamoylamino)acetic acid02WGT7SHWJBis((aminocarbonyl)amino)acetic acidDTXSID3059187Bis[(aminocarbonyl)amino]acetic acidCHEBI:30837RefChem:110739DTXCID8049096202-735-4
Show more names
allantoicallantoicaciallantoicacidfreeacidAllantoic acid potassium saltbis[(aminocarbonyl)amino]-aceticaci
Acetic acid, bis[(aminocarbonyl)amino]-2,2-diureidoacetic acidDiureidoacetic acidAllantoicacidMFCD00007949102185-22-8bis(carbamoylamino)acetic acidacetic acid, bis((aminocarbonyl)amino)-

Database identifiers

CAS
99-16-1
PubChem CID
203
DTXSID
DTXSID3059187
ChEBI
CHEBI:30837
UNII
02WGT7SHWJ
EC Number
202-735-4
Nikkaji
J11.619J

Properties

Computed structural properties

XLogP
-2.6
Topological polar surface area
148 Ų
Hydrogen bond donors
5
Hydrogen bond acceptors
4
Rotatable bonds
3
Heavy atoms
12

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Amino Carboxylic Acids
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Melting Point180 - 181 °C
Physical Description · 2 items

Solid; [Sigma-Aldrich MSDS]

Solid

Collision Cross Section143 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

Physicochemical properties

Melting point
168 °C · 168 °C
Boiling point
439.2 · 439.2±45.0 °C(Predicted)
Density
1.618 · 1.618±0.06 g/cm3(Predicted)
storage temp.
2 · 2-8°C
solubility
Aqueous Base (Slightly, Sonicated)
pka
2.97 · 2.97±0.10(Predicted)

Safety & regulation

Hazard information

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]

Safety data

wgk
3
tsca
TSCA listed
hs_code
2922500090
Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H315-H319-H335

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

General Manufacturing InformationAcetic acid, 2,2-bis[(aminocarbonyl)amino]-: ACTIVE

Applications

UsesAllantoic acid is used as an metabolic intermediate in nucleic acid metabolism.

Preparation methods

PreparationAllantoic acid is a crystalline acid obtained by hydrolysis of allantoin.In nature, allantoic acid is produced from allantoin by the enzyme allantoinase.

Suppliers43 total

陕西科贝莱药物研发有限公司13119135307 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Additional notes

DefinitionChEBI: A member of the class of ureas that consists of acetic acid in which the two methyl hydrogens are replaced by carbamoylamino groups respectively.

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