MOLPORT-004-353-019
- Iupac Name：4-(oxan-2-ylmethoxy)piperidine
- CAS No.: 933716-34-8
- Molecular Weight：199.294
- Modify Date.: 2023-04-18 13:20
1. Names and Identifiers
- 1.1 Name
- MOLPORT-004-353-019
- 1.2 Synonyms
4-(oxan-2-ylmethoxy)piperidine 4-(Tetrahydro-2H-pyran-2-ylmethoxy)piperidine 4-[(oxan-2-yl)methoxy]piperidine AKOS000195599 AKOS022480284 MFCD09951377 NE14693 Piperidine, 4-[(tetrahydro-2H-pyran-2-yl)methoxy]-
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- 1.3 CAS No.
- 933716-34-8
- 1.4 CID
- 24711490
- 1.5 Molecular Formula
- C11H21NO2 (isomer)
- 1.6 Inchi
- InChI=1S/C11H21NO2/c1-2-8-13-11(3-1)9-14-10-4-6-12-7-5-10/h10-12H,1-9H2
- 1.7 InChIkey
- YHARXZQFMJHMJT-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1CCOC(C1)COC2CCNCC2
- 1.9 Isomers Smiles
- C1CCOC(C1)COC2CCNCC2
2. Properties
- 2.1 Density
- 1.02±0.1 g/cm3(Predicted)
- 2.1 Boiling point
- 311.0±32.0 °C(Predicted)
- 2.1 Refractive index
- 1.488 (Predicted)
- 2.1 Flash Point
- 126.0±14.6 °C (Predicted)
- 2.1 logP
- 0.69 (Predicted)
- 2.1 pKa
- 9.81±0.10(Predicted)
3. Computational chemical data
- Molecular Weight: 199.294g/mol
- Molecular Formula: C11H21NO2
- Compound Is Canonicalized: True
- XLogP3-AA: 1
- Exact Mass: 199.157228913
- Monoisotopic Mass: 199.157228913
- Complexity: 157
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 30.5
- Heavy Atom Count: 14
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAsSAAAAAAAAAAAAAAAHgAQAAAACBThgAYAAALABAAAAAAAAAAAAAAAAAAAAIAIAAABAAIAgAAGAAAGEACCAAGQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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