2-Isopropylazepane Oxalate - CAS 1177294-16-4
Catalog: |
BB060593 |
Product Name: |
2-Isopropylazepane Oxalate |
CAS: |
1177294-16-4 |
Synonyms: |
Hexahydro-2-(1-methylethyl)-1H-azepine Ethanedioate |
IUPAC Name: | oxalic acid2-propan-2-ylazepane |
Description: | 2-Isopropylazepane Oxalate |
Molecular Weight: | 141.25 +(90.03) |
Molecular Formula: | C9H19N·C2H2O4 |
Canonical SMILES: | CC(C)C1CCCCCN1.C(=O)(C(=O)O)O |
InChI: | InChI=1S/C9H19N.C2H2O4/c1-8(2)9-6-4-3-5-7-10-93-1(4)2(5)6/h8-10H,3-7H2,1-2H3(H,3,4)(H,5,6) |
InChI Key: | NRQVDCTXTQNTPO-UHFFFAOYSA-N |
Complexity: | 160 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 231.14705815 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 3 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 231.14705815 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 86.6Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
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