5-Amino-1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid

HCID 73018

Notes Reactions

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Basic information

CAS: 7164-43-4
Standard SMILES: Nc1c(C(=O)O)[nH]c(=O)[nH]c1=O
InChIKey: HWCXJKLFOSBVLH-UHFFFAOYSA-N
Molecular formula: C5H5N3O4
Average molar mass: 171.11 g/mol
Monoisotopic mass: 171.02800565

Overview

structure in first source

Names & identifiers

Preferred name: 5-Amino-1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid
IUPAC: 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
English name: 5-AMINOOROTIC ACID
Molecular formula: C5H5N3O4
Molecular weight: 171.11

Names & synonyms

5-Aminoorotic acid7164-43-4Orotic acid, 5-amino-4-Pyrimidinecarboxylic acid, 5-amino-1,2,3,6-tetrahydro-2,6-dioxo-UM0F8VQR7MNSC-43249DTXSID10645825-amino-1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acidRefChem:102003DTXCID1047079230-514-25-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

Show more names

AKOS NCG-00015-Aminowhey acid5-amino-oroticaciAMINO OROTIC ACID5- aMinoacid wheyTIMTEC-BB SBB0038485-Aminoorotic acid,99%

Orothic acid, 5-amino-5-amino-2,6-dihydroxypyrimidine-4-carboxylic acid5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylic acidMFCD00010563EINECS 230-514-2NSC 43249UNII-UM0F8VQR7M5-Aminouracil-6-carboxylic Acid

Database identifiers

CAS: 7164-43-4
PubChem CID: 73018
DTXSID: DTXSID1064582
ChEMBL: CHEMBL1615017
UNII: UM0F8VQR7M
EC Number: 230-514-2
Nikkaji: J4.360E

Properties

Computed structural properties

XLogP: -1.2
Topological polar surface area: 122 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 306

Physicochemical properties

Melting point: 300 °C · >300 °C (lit.)
Density: 1.7 · 1.700±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 0.53 · 0.53±0.20(Predicted)
form: powder to crystal
color: White to Amber
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
SMILES: C1(=O)NC(=O)C(N)=C(C(O)=O)N1
CAS DataBase Reference: 7164 · 7164-43-4(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 0 F8VQR7M · UM0F8VQR7M
EPA Substance Registry System: 4 · 4-Pyrimidinecarboxylic acid, 5-amino-1,2,3,6-tetrahydro-2,6-dioxo- (7164-43-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-36/37/38
WGK Germany: 3 · 3
RTECS: 3190000 · RM3190000
TSCA: TSCA listed
HS Code: 29335990 · 29335990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
rtecs: RM3190000
hs_code: 29335990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-36/37/38
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing Information4-Pyrimidinecarboxylic acid, 5-amino-1,2,3,6-tetrahydro-2,6-dioxo-: INACTIVE

Applications

Uses5-Aminoorotic acid was used as an internal standard during the electrochemical determination of orotic acid.

General Description5-Aminoorotic acid forms complexes with cerium (III), lanthanum (III) and neodymium (III). It reacts with dianhydride of ethylenedinitrilotetraacetic acid in dry DMF or DMSO to yield functionalized dicarboxamide derivatives.

Upstream & downstream products

Upstream raw materials

Orotic acid

Downstream products

2,4,6,8-TETRACHLOROPYRIMIDO[5,4-D]PYRIMIDINE 2,6-Dichloro-4,8-dipiperidinopyrimidino[5,4-d]pyrimidine Dipyridamole 2,4,6,8-Tetrahydroxy-Pyrimido-(5,4D)Pyrimidine

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Related reactions

1 records

New reaction record

HRID 2262760As reactantuspto-grants-2010_12

Compound notes

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