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T5514576 structure
T5514576 structure

T5514576

Iupac Name:benzyl (2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CAS No.:141527-78-8
Molecular Weight:295.33
1. Names and Identifiers
1.1 Name
T5514576
1.2 Synonyms

3-(2,4-dimethylphenyl)-2-[2-(1h-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one 3-(2,4-dimethylphenyl)-2-{[2-(1h-indol-3-yl)-2-oxoethyl]sulfanyl}-3,4-dihydroquinazolin-4-one AC1MUWT5 MCULE-5471135625 MOLPORT-005-819-556 Z19006851 ZINC13098846

1.3 CAS No.
141527-78-8
1.4 CID
12953536
1.5 Molecular Formula
C12H24N2O (isomer)
1.6 Inchi
InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(9-17)13(18)20-10-11-7-5-4-6-8-11/h4-8,12,17H,9-10H2,1-3H3,(H,16,19)/t12-/m1/s1
1.7 InChkey
BQADRZHPZVQGCW-GFCCVEGCSA-N
1.8 Canonical Smiles
CC(C)(C)OC(=O)NC(CO)C(=O)OCC1=CC=CC=C1
1.9 Isomers Smiles
CC(C)(C)OC(=O)N[C@H](CO)C(=O)OCC1=CC=CC=C1
2. Properties
3.1 Melting Point
66-70℃
3.2 Vapour
3.25E-09mmHg at 25°C
3.3 Refractive Index
1.523
3. 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

4. Computational chemical data
  • Molecular Weight:295.33g/mol
  • Molecular Formula:C12H24N2O
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.7
  • Exact Mass:295.14197277
  • Monoisotopic Mass:295.14197277
  • Complexity:345
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:84.9
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:1
  • 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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