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1446-06-6 | 4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-, compd. with 2-(dimethylamino)ethanol (1:1)
CAS No: 1446-06-6 Catalog No: AG001JTT MDL No:
Product Description
Catalog Number:
AG001JTT
Chemical Name:
4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-, compd. with 2-(dimethylamino)ethanol (1:1)
CAS Number:
1446-06-6
Molecular Formula:
C9H15N3O5
Molecular Weight:
245.2325
IUPAC Name:
2-(dimethylamino)ethanol;2,4-dioxo-1H-pyrimidine-6-carboxylic acid
InChI:
InChI=1S/C5H4N2O4.C4H11NO/c8-3-1-2(4(9)10)6-5(11)7-3;1-5(2)3-4-6/h1H,(H,9,10)(H2,6,7,8,11);6H,3-4H2,1-2H3
InChI Key:
ROHGCLWGNSVXHD-UHFFFAOYSA-N
SMILES:
O=c1[nH]c(=O)[nH]c(c1)C(=O)O.OCCN(C)C
EC Number:
215-898-1
UNII:
011841169V
Properties
Complexity:
296
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
245.101g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
245.235g/mol
Monoisotopic Mass:
245.101g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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