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2-Pyridinecarboxylicacid, 3-[(1-oxopropyl)amino]-, 1-oxide structure

2-Pyridinecarboxylicacid, 3-[(1-oxopropyl)amino]-, 1-oxide structure

2-Pyridinecarboxylicacid, 3-[(1-oxopropyl)amino]-, 1-oxide

Iupac Name：6-chloro-N-(furan-2-ylmethyl)pyrimidin-4-amine

CAS No.: 99846-86-3

Molecular Weight：209.63232

Modify Date.: 2021-12-03 15:29

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1. Names and Identifiers

1.1 Name: 2-Pyridinecarboxylicacid, 3-[(1-oxopropyl)amino]-, 1-oxide
1.2 Synonyms: 1-oxo-3-propanamido-1lambda~5~-pyridine-2-carboxylic acid 2-carboxy-3-(propanoylamino)pyridine 1-oxide 2-carboxy-3-propanamidopyridin-1-ium-1-olate 2-pyridinecarboxylic acid 3-[(1-oxopropyl)amino]-,1-oxide 2-pyridinecarboxylicacid,3-[ amino]-,1-oxide 2-Pyridinecarboxylicacid,3-[(1-oxopropyl)amino]-,1-oxide(9CI) CTK1D5218 DTXSID40666447 HE153123

1.3 CAS No.: 99846-86-3

1.4 CID: 305494

1.5 Molecular Formula: C₆H₅N₃O₅ (isomer)

1.6 Inchi: InChI=1S/C9H8ClN3O/c10-8-4-9(13-6-12-8)11-5-7-2-1-3-14-7/h1-4,6H,5H2,(H,11,12,13)

1.7 InChkey: STRGJGAQEVTISA-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=COC(=C1)CNC2=CC(=NC=N2)Cl

1.9 Isomers Smiles: C1=COC(=C1)CNC2=CC(=NC=N2)Cl

2. Properties

3.1 Melting point: 128-132℃

3.1 Boiling point: 143.5±0.0 °C at 760 mmHg (Predicted)

3. Computational chemical data

Molecular Weight: 209.63232g/mol
Molecular Formula: C_₆H_₅N_₃O_₅
Compound Is Canonicalized: True
XLogP3-AA: 2.1
Exact Mass: 209.0355896
Monoisotopic Mass: 209.0355896
Complexity: 181
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 51
Heavy Atom Count: 14
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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N-(6-chloro-4-pyrimidinyl)-N-(2-furylmethyl)amine (IM OCS)

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Time: 2014/04/25

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N-(6-chloro-4-pyrimidinyl)-N-(2-furylmethyl)amine (IM OCS)

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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.1 Melting point

3.1 Boiling point

3.Synthesis Route

4.Computational chemical data

5.Recommended Suppliers