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Molecule
4,4-Piperidinediol, Hydrochloride (1:1)
CAS: 40064-34-4 · C5H12ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40064-34-4
- Molecular Formula
- C5H12ClNO2
- Molecular Mass
- 153.61 g/mol
Identifiers
CAS Registry Number
40064-34-4
SMILES
Cl.OC1(O)CCNCC1
InChI Key
BQOLKFJNJCOALF-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO2.ClH/c7-5(8)1-3-6-4-2-5;/h6-8H,1-4H2;1H
Names and Synonyms
- 4,4-Piperidinediol, Hydrochloride (1:1) Synonym
- 4,4-Piperidinediol, hydrochloride (1:1) Synonym
- 4,4-Piperidinediol, hydrochloride Synonym
- 4,4-Dihydroxypiperidine hydrochloride Synonym
- 4-Piperidone hydrate hydrochloride Synonym
- 4-Piperidone hydrochloride monohydrate Synonym
- 4-Piperidone monohydrate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.61 g/mol | CAS Common Chemistry |
| 153.60899999999998 g/mol | RDKit | |
| 153.609 g/mol | RDKit | |
| 153.606 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OC1(O)CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO2.ClH/c7-5(8)1-3-6-4-2-5;/h6-8H,1-4H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=BQOLKFJNJCOALF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4-Piperidinediol, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.49 Ų | RDKit |
| LogP | -0.5275000000000001 | RDKit |
| -0.5275 | RDKit | |
| Molar Refractivity | 36.520300000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 153.055656304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 153.61 g/mol. Edit any field — others recompute live.
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