3-Amino-2-azepanone - CAS 671-42-1
Catalog: |
BB033198 |
Product Name: |
3-Amino-2-azepanone |
CAS: |
671-42-1 |
Synonyms: |
3-amino-2-azepanone; 3-aminoazepan-2-one |
IUPAC Name: | 3-aminoazepan-2-one |
Description: | 3-Amino-2-azepanone (CAS# 671-42-1) is used in preparation of Triazolgoquinazolinamino Azepanones and Diazepanones as well as Triazoloquinazolinyl Amino Acid Amides as AHR inhibitors. |
Molecular Weight: | 128.17 |
Molecular Formula: | C6H12N2O |
Canonical SMILES: | C1CCNC(=O)C(C1)N |
InChI: | InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9) |
InChI Key: | BOWUOGIPSRVRSJ-UHFFFAOYSA-N |
Boiling Point: | 168-172 °C |
Density: | 1.031 g/cm3 |
LogP: | 0.64290 |
GHS Hazard Statement: | H302+H332 (92.68%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
19146406 | 20090210 | The novel structure of a pyridoxal 5'-phosphate-dependent fold-type I racemase, alpha-amino-epsilon-caprolactam racemase from Achromobacter obae | Biochemistry |
15913357 | 20050601 | Dynamic kinetic resolution of amino acid amide catalyzed by D-aminopeptidase and alpha-amino-epsilon-caprolactam racemase | Journal of the American Chemical Society |
14661758 | 20031205 | Chiral liquid chromatography-mass spectrometry for high-throughput screening of enzymatic racemase activity | Journal of chromatography. A |
11507760 | 20010101 | Proton mobility and main fragmentation pathways of protonated lysylglycine | Rapid communications in mass spectrometry : RCM |
Complexity: | 114 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 128.094963011 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 128.094963011 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 55.1 Å2 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.5 |
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