5-(Azepan-1-ylmethyl)thiophene-2-carboxylic acid - CAS 792889-26-0
Catalog: |
BB053265 |
Product Name: |
5-(Azepan-1-ylmethyl)thiophene-2-carboxylic acid |
CAS: |
792889-26-0 |
Synonyms: |
5-(azaperhydroepinylmethyl)thiophene-2-carboxylic acid |
IUPAC Name: | 5-(azepan-1-ylmethyl)thiophene-2-carboxylic acid |
Molecular Weight: | 239.34 |
Molecular Formula: | C12H17NO2S |
Canonical SMILES: | C1CCCN(CC1)CC2=CC=C(S2)C(=O)O |
InChI: | InChI=1S/C12H17NO2S/c14-12(15)11-6-5-10(16-11)9-13-7-3-1-2-4-8-13/h5-6H,1-4,7-9H2,(H,14,15) |
InChI Key: | FLDMGMFCFPJMHW-UHFFFAOYSA-N |
Boiling Point: | 381.2±32.0 °C at 760 mmHg |
Density: | 1.2±0.1 g/cm3 |
Complexity: | 239 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 239.09799996 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 239.09799996 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 68.8 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.3 |
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