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1268631-69-1 | 2-Pyrazinamine, 5-ethynyl-3-(phenylmethyl)-
CAS No: 1268631-69-1 Catalog No: AG000TDR MDL No:
Product Description
Catalog Number:
AG000TDR
Chemical Name:
2-Pyrazinamine, 5-ethynyl-3-(phenylmethyl)-
CAS Number:
1268631-69-1
Molecular Formula:
C13H11N3
Molecular Weight:
209.2465
IUPAC Name:
3-benzyl-5-ethynylpyrazin-2-amine
InChI:
InChI=1S/C13H11N3/c1-2-11-9-15-13(14)12(16-11)8-10-6-4-3-5-7-10/h1,3-7,9H,8H2,(H2,14,15)
InChI Key:
TUIODYDYMUDNND-UHFFFAOYSA-N
SMILES:
C#Cc1cnc(c(n1)Cc1ccccc1)N
Properties
Complexity:
262
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
209.095g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
209.252g/mol
Monoisotopic Mass:
209.095g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
51.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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