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Benzoic acid, 3,6-dichloro-2-[(4,6-dimethoxy-2-pyrimidinyl)carbonyl]-,sodium salt structure
Benzoic acid, 3,6-dichloro-2-[(4,6-dimethoxy-2-pyrimidinyl)carbonyl]-,sodium salt structure

Benzoic acid, 3,6-dichloro-2-[(4,6-dimethoxy-2-pyrimidinyl)carbonyl]-,sodium salt

Iupac Name:3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
CAS No.: 879046-78-3
Molecular Weight:331.35
Modify Date.: 2022-08-13 11:17
1. Names and Identifiers
1.1 Name
Benzoic acid, 3,6-dichloro-2-[(4,6-dimethoxy-2-pyrimidinyl)carbonyl]-,sodium salt
1.2 CAS No.
879046-78-3
1.3 CID
5306635
1.4 Molecular Formula
C17H14Cl2N2O5 (isomer)
1.5 Inchi
InChI=1S/C14H13N5O3S/c1-21-10-4-2-9(3-5-10)13-17-12(22-19-13)7-6-11(20)16-14-18-15-8-23-14/h2-5,8H,6-7H2,1H3,(H,16,18,20)
1.6 InChkey
VHRQVGGZWMAPAZ-UHFFFAOYSA-N
1.7 Canonical Smiles
COc1ccc(cc1)c2nc(on2)CCC(=O)Nc3nncs3
1.8 Isomers Smiles
COC1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)NC3=NN=CS3
2. Properties
2.1 Refractive index
1.636 (Predicted)
2.1 logP
2.08 (Predicted)
3. Computational chemical data
  • Molecular Weight: 331.35g/mol
  • Molecular Formula: C17H14Cl2N2O5
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.7
  • Exact Mass: 331.07391047
  • Monoisotopic Mass: 331.07391047
  • Complexity: 395
  • Rotatable Bond Count: 6
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 8
  • Topological Polar Surface Area: 131
  • Heavy Atom Count: 23
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBzsABAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAAAB8AAAHgQcAAAADASBmwa3FobYFAivAiNzNgCSiAtgoKktiCE2DJiMLrKEuRuEMCh01ROIqAe30AIOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==
5. Realated Product Infomation