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1616-96-2 | 4-Pyrimidinepropanoic acid, α,2-diamino- (9CI)
CAS No: 1616-96-2 Catalog No: AG001VQ2 MDL No:
Product Description
Catalog Number:
AG001VQ2
Chemical Name:
4-Pyrimidinepropanoic acid, α,2-diamino- (9CI)
CAS Number:
1616-96-2
Molecular Formula:
C7H10N4O2
Molecular Weight:
182.1799
IUPAC Name:
2-amino-3-(2-aminopyrimidin-4-yl)propanoic acid
InChI:
InChI=1S/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)
InChI Key:
LIRGSTWGMWYHBN-UHFFFAOYSA-N
SMILES:
NC(C(=O)O)Cc1ccnc(n1)N
NSC Number:
68748
Properties
Complexity:
187
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
182.08g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
182.183g/mol
Monoisotopic Mass:
182.08g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.4
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