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4,4-Piperidinediol, Hydrochloride (1:1)
CAS: 40064-34-4 | C5H12ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40064-34-4
Molecular Formula:
C5H12ClNO2
Molecular Weight:
153.60899999999998 g/mol
Names and Synonyms:
4,4-Piperidinediol, Hydrochloride (1:1)
4,4-Piperidinediol, hydrochloride (1:1)
4,4-Piperidinediol, hydrochloride
4,4-Dihydroxypiperidine hydrochloride
4-Piperidone hydrate hydrochloride
4-Piperidone hydrochloride monohydrate
4-Piperidone monohydrate hydrochloride
Identifiers:
SMILES:
Cl.OC1(O)CCNCC1
InChI:
InChI=1S/C5H11NO2.ClH/c7-5(8)1-3-6-4-2-5;/h6-8H,1-4H2;1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.61 g/mol | Legacy Database |
| cas-canonical-smile | Cl.OC1(O)CCNCC1 | Legacy Database | |
| cas-inchi | InChI=1S/C5H11NO2.ClH/c7-5(8)1-3-6-4-2-5;/h6-8H,1-4H2;1H | Legacy Database | |
| cas-inchi-key | InChIKey=BQOLKFJNJCOALF-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 4,4-Piperidinediol, hydrochloride (1:1) | Legacy Database | |
| LogP | -0.5275000000000001 | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 52.49 Ų | RDKit |
| Molar | Molar Refractivity | 36.520300000000006 | RDKit |
| Molecular | Molecular Weight | 153.60899999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.055656304 g/mol | RDKit |
| Heavy | Heavy Atom Count | 9 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
