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71022-62-3 | adipic acid; 2,2-bis(hydroxymethyl)propane-1,3-diol; heptanoic acid
CAS No: 71022-62-3 Catalog No: AG005F4O MDL No:
Product Description
Catalog Number:
AG005F4O
Chemical Name:
adipic acid; 2,2-bis(hydroxymethyl)propane-1,3-diol; heptanoic acid
CAS Number:
71022-62-3
Molecular Formula:
C18H36O10
Molecular Weight:
412.4724
IUPAC Name:
2-methyl-N-(2-phenylethyl)propanamide
InChI:
InChI=1S/C12H17NO/c1-10(2)12(14)13-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,13,14)
InChI Key:
UUJNHTZCROBQHX-UHFFFAOYSA-N
SMILES:
OC(=O)CCCCC(=O)O.OCC(CO)(CO)CO.CCCCCCC(=O)O
NSC Number:
154574
Properties
Complexity:
171
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
191.131g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
191.274g/mol
Monoisotopic Mass:
191.131g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
29.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
Literature
| Title | Journal |
|---|---|
| Enantioselective synthesis of 2-substituted 2-phenylethylamines by lithiation-substitution sequences: synthetic development and mechanistic pathway. | The Journal of organic chemistry 20020920 |
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