2-(5-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid

HCID 853753

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 20924-05-4
Standard SMILES: Cc1cn(CC(=O)O)c(=O)[nH]c1=O
InChIKey: TZDMCKHDYUDRMB-UHFFFAOYSA-N
Molecular formula: C7H8N2O4
Average molar mass: 184.15 g/mol
Monoisotopic mass: 184.04840674

Names & identifiers

Preferred name: 2-(5-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid
IUPAC: 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetic acid
English name: THYMINE-1-ACETIC ACID
Molecular formula: C7H8N2O4
Molecular weight: 184.15

Names & synonyms

2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acidRefChem:458934629-059-620924-05-4Thymine-1-acetic acid2-(5-Methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetic acid(5-Methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)acetic acid1-(carboxymethyl)thymine2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetic acid1(2H)-Pyrimidineacetic acid, 3,4-dihydro-5-methyl-2,4-dioxo-MFCD00274250N1-thyminyl acetic acid

Show more names

1-Thyminylacetic acidT Acetic acidThymine acetic acidthymidyl acetic acidThymine-N1-acetic acidThymin-1-ylacetic acidNucleobase-T Acetic acid

(thymin-1-yl)-acetic acidDTXSID80357488A815021SY0192752-[5-METHYL-2,4-DIOXO-3,4-DIHYDRO-1(2H)-PYRIMIDINYL]ACETIC ACID(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetic acid1-carboxymethylthymine2-(5-methyl-2,4-dioxo-1,3-dihydropyrimidinyl)acetic acid

Database identifiers

CAS: 20924-05-4
PubChem CID: 853753
DTXSID: DTXSID80357488
EC Number: 629-059-6
Nikkaji: J607.795A

Properties

Computed structural properties

XLogP: -0.8
Topological polar surface area: 86.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 308

Physicochemical properties

Melting point: 272 · 272-278 °C (dec.) (lit.)
Density: 1.416 · 1.416
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 3.81 · 3.81±0.10(Predicted)
color: White
InChI: InChI=1S/C7H8N2O4/c1-4-2-9(3-5(10)11)7(13)8-6(4)12/h2H,3H2,1H3,(H,10,11)(H,8,12,13)
InChIKey: TZDMCKHDYUDRMB-UHFFFAOYSA-N
SMILES: C1(=O)N(CC(O)=O)C=C(C)C(=O)N1
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
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29335990 · 29335990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

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.