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| CAS No.: | 71985-80-3 |
|---|---|
| Name: | 1-METHYLPIPERIDINE-4-CARBOXYLIC ACID HYDROCHLORIDE |
| Article Data: | 7 |
| Molecular Structure: | |
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|
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| Formula: | C7H13NO2.ClH |
| Molecular Weight: | 179.647 |
| Synonyms: | N-Methylpiperidine-4-carboxylic acid hydrochloride; |
| Melting Point: | 226-228°C (dec.) |
| Boiling Point: | 246.1 °C at 760 mmHg |
| Flash Point: | 102.6 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 40.54000 |
| LogP: | 1.15270 |
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Specification
This chemical is called 1-Methylpiperidine-4-carboxylic acid hydrochloride (1:1), and its systematic name is 4-carboxy-1-methylpiperidinium chloride. With the molecular formula of C7H13NO2.ClH, its molecular weight is 179.64. The CAS registry number of this chemical is 71985-80-3. Additionally, its product category is Piperidine.
Other characteristics of the 1-Methylpiperidine-4-carboxylic acid hydrochloride (1:1) can be summarised as followings: (1)ACD/LogP: 0.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.19; (4)ACD/LogD (pH 7.4): -2.19; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Flash Point: 102.6 °C; (14)Enthalpy of Vaporization: 53.21 kJ/mol; (15)Boiling Point: 246.1 °C at 760 mmHg; (16)Vapour Pressure: 0.00899 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: [Cl-].O=C(O)C1CC[NH+](C)CC1
2.InChI: InChI=1/C7H13NO2.ClH/c1-8-4-2-6(3-5-8)7(9)10;/h6H,2-5H2,1H3,(H,9,10);1H
3.InChIKey: NLUDEWJJEMHIIL-UHFFFAOYAW