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T6841852 structure
T6841852 structure

T6841852

Iupac Name:2-(2,4-dioxo-1H-pyrimidin-6-yl)acetic acid
CAS No.: 4628-39-1
Molecular Weight:170.124
Modify Date.: 2022-02-11 11:34
1. Names and Identifiers
1.1 Name
T6841852
1.2 Synonyms

MCULE-2504170369 MOLPORT-009-542-261 n-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide Z383069774

1.3 CAS No.
4628-39-1
1.4 CID
73271
1.5 Molecular Formula
C16H20N4O2 (isomer)
1.6 Inchi
InChI=1S/C6H6N2O4/c9-4-1-3(2-5(10)11)7-6(12)8-4/h1H,2H2,(H,10,11)(H2,7,8,9,12)
1.7 InChkey
NQAUNZZEYKWTHM-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=C(NC(=O)NC1=O)CC(=O)O
1.9 Isomers Smiles
C1=C(NC(=O)NC1=O)CC(=O)O
2. Properties
3.1 Melting point
187-189 °C @ Solvent: Water
3.1 Precise Quality
170.03300
3.1 PSA
103.02000
3.1 logP
-1.30970
3. Safety and Handling
4.1 Safety Statements
safetyDesc
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight: 170.124g/mol
  • Molecular Formula: C16H20N4O2
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 170.03275668
  • Monoisotopic Mass: 170.03275668
  • Complexity: 281
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 95.5
  • Heavy Atom Count: 12
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
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(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)acetic acid
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URACIL-4-ACETIC ACID
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URACIL-4-ACETIC ACID
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