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Home> Hot Product Listed 1   > 1,3-Dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]pyrimidine-2,4,6-trione
1115-47-5 structure

1,3-Dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]pyrimidine-2,4,6-trione

Iupac Name:2-acetamido-4-methylsulfanylbutanoic acid
CAS No.:1115-47-5
Molecular Weight:191.245
Molecular Formula:C12H23CLN2O3 (isomer)
Names and Identifiers
Synonyms

1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione 1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]hexahydropyrimidine-2,4,6-trione 1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]pyrimidine-2,4,6(1h,3h,5h)-trione AN-28318 DTXSID30694714

Inchi
InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)
InChkey
XUYPXLNMDZIRQH-UHFFFAOYSA-N
Canonical Smiles
CC(=O)NC(CCSC)C(=O)O
Properties
Melting Point
117-119℃
Boiling Point
140.6 °C at 760 mmHg
Vapour
1.72E-09mmHg at 25°C
HS Code
29309070
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S22;S24/25
Specification

The 1,3-Dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]pyrimidine-2,4,6-trione, with the CAS registry number 428519-09-9, has the systematic name of 1,3-dimethyl-5-[(2Z)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]pyrimidine-2,4,6(1H,3H,5H)-trione. And the molecular formula of the chemical is C13H17N3O3.

The characteristics of 1,3-Dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]pyrimidine-2,4,6-trione are as followings: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1.94; (5)ACD/KOC (pH 7.4): 6.78; (6)#H bond acceptors: 6; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 60.93 Å2; (10)Index of Refraction: 1.685; (11)Molar Refractivity: 72.55 cm3; (12)Molar Volume: 190.6 cm3; (13)Polarizability: 28.76×10-24cm3; (14)Surface Tension: 71.1 dyne/cm; (15)Density: 1.38 g/cm3; (16)Flash Point: 152.8 °C; (17)Enthalpy of Vaporization: 61.26 kJ/mol; (18)Boiling Point: 366.2 °C at 760 mmHg; (19)Vapour Pressure: 1.49E-05 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CN2CCC\C2=C\C=C1/C(=O)N(C)C(=O)N(C)C1=O
(2)InChI: InChI=1/C13H17N3O3/c1-14-8-4-5-9(14)6-7-10-11(17)15(2)13(19)16(3)12(10)18/h6-7H,4-5,8H2,1-3H3/b9-6-
(3)InChIKey: BUVPIPXDBJMXEK-TWGQIWQCBY

Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:191.245g/mol
  • Molecular Formula:C12H23CLN2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.1
  • Exact Mass:191.062
  • Monoisotopic Mass:191.062
  • Complexity:172
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:91.7A^2
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBiMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCALAAggI AAGQGAAAAAAAABAAAIGIAAACABAgACAEQAAEFgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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