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90905-33-2 | 2-Methylpyrimidine-5-carbaldehyde
CAS No: 90905-33-2 Catalog No: AG006GOO MDL No:MFCD07186434
Product Description
Catalog Number:
AG006GOO
Chemical Name:
2-Methylpyrimidine-5-carbaldehyde
CAS Number:
90905-33-2
Molecular Formula:
C6H6N2O
Molecular Weight:
122.1246
MDL Number:
MFCD07186434
IUPAC Name:
2-methylpyrimidine-5-carbaldehyde
InChI:
InChI=1S/C6H6N2O/c1-5-7-2-6(4-9)3-8-5/h2-4H,1H3
InChI Key:
IJBONYUNKRDIFC-UHFFFAOYSA-N
SMILES:
O=Cc1cnc(nc1)C
Properties
Complexity:
97.2
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
122.048g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
122.127g/mol
Monoisotopic Mass:
122.048g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
42.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
Literature
| Title | Journal |
|---|---|
| Mechanism of the asymmetric autocatalytic Soai reaction studied by density functional theory. | Chemistry (Weinheim an der Bergstrasse, Germany) 20100308 |
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