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1216002-44-6 | 2-tert-butyl-1,3-oxazole-5-carboxylic acid
CAS No: 1216002-44-6 Catalog No: AG01E986 MDL No:MFCD12403807
Product Description
Catalog Number:
AG01E986
Chemical Name:
2-tert-butyl-1,3-oxazole-5-carboxylic acid
CAS Number:
1216002-44-6
Molecular Formula:
C8H11NO3
Molecular Weight:
169.1778
MDL Number:
MFCD12403807
IUPAC Name:
2-tert-butyl-1,3-oxazole-5-carboxylic acid
InChI:
InChI=1S/C8H11NO3/c1-8(2,3)7-9-4-5(12-7)6(10)11/h4H,1-3H3,(H,10,11)
InChI Key:
LENAXFKYNMFUKU-UHFFFAOYSA-N
SMILES:
OC(=O)c1cnc(o1)C(C)(C)C
Properties
Complexity:
185
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
169.074g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
169.18g/mol
Monoisotopic Mass:
169.074g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
63.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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