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7164-43-4 molecular structure
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5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

ChemBase ID: 77888
Molecular Formular: C5H5N3O4
Molecular Mass: 171.1109
Monoisotopic Mass: 171.02800566
SMILES and InChIs

SMILES:
[nH]1c(=O)c(c([nH]c1=O)C(=O)O)N
Canonical SMILES:
O=c1[nH]c(=O)c(c([nH]1)C(=O)O)N
InChI:
InChI=1S/C5H5N3O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h6H2,(H,10,11)(H2,7,8,9,12)
InChIKey:
HWCXJKLFOSBVLH-UHFFFAOYSA-N

Cite this record

CBID:77888 http://www.chembase.cn/molecule-77888.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
IUPAC Traditional name
5-amino-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylic acid
Synonyms
5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
5-Aminoorotic acid
5-Amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
5-Aminouracil-6-carboxylic acid
5-Amino-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid
5-Amino-6-carboxy-2,4-dihydroxypyrimidine
5-Aminoorotic acid
5-AMINO-6-CARBOXY-2,4-DIHYDROXYPYRIMIDINE
5-氨基-1,2,3,6-四氢-2,6-二氧代-4-嘧啶羧酸
5-氨基-6-羧基-2,4-二羟基嘧啶
5-氨基乳清酸
CAS Number
7164-43-4
EC Number
230-514-2
MDL Number
MFCD00010563
PubChem SID
162042731
24851474
PubChem CID
73018

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8431118  H Acceptors
H Donor LogD (pH = 5.5) -4.7149057 
LogD (pH = 7.4) -5.6056333  Log P -2.1116698 
Molar Refractivity 36.8995 cm3 Polarizability 13.397283 Å3
Polar Surface Area 121.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
>300°C expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
RM3190000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C5H5N3O4 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05213394 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 191213 external link
Packaging
50 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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