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| CAS No.: | 5082-74-6 |
|---|---|
| Name: | 3-Hydroxymethylpyrrolidine |
| Article Data: | 27 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C5H11NO |
| Molecular Weight: | 101.148 |
| Synonyms: | 3-(Hydroxymethyl)pyrrolidine;Pyrrolidin-3-ylmethanol;3-Pyrrolidinemethanol; |
| Density: | 0.979 g/cm3 |
| Boiling Point: | 176.136 °C at 760 mmHg |
| Flash Point: | 89.626 °C |
| Solubility: | Slightly soluble in water |
| Hazard Symbols: | Xi |
| Risk Codes: | 36/37/38 |
| Safety: | 26 |
| PSA: | 32.26000 |
| LogP: | -0.08300 |
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Specification
The 3-Hydroxymethylpyrrolidine is an organic compound with the formula C5H11NO. The IUPAC name of this chemical is pyrrolidin-3-ylmethanol. With the CAS registry number 5082-74-6, it is also named as 3-pyrrolidinemethanol. The product's categories are Pyrrolidine Series; Pharmacetical; Pyrrole & Pyrrolidine& Pyrroline; API Intermediates. The molecular weight is 101.15.
The other characteristics of 3-Hydroxymethylpyrrolidine can be summarized as: (1)ACD/LogP: -0.59; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 2; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 32.26 Å2; (11)Index of Refraction: 1.455; (12)Molar Refractivity: 28.024 cm3; (13)Molar Volume: 103.32 cm3; (14)Polarizability: 11.109×10-24 cm3; (15)Surface Tension: 36.555 dyne/cm; (16)Enthalpy of Vaporization: 48.017 kJ/mol; (17)Vapour Pressure: 0.339 mmHg at 25°C; (18)Rotatable Bond Count: 1; (19)Exact Mass: 101.084064; (20)MonoIsotopic Mass: 101.084064; (21)Topological Polar Surface Area: 32.3; (22)Heavy Atom Count: 7; (23)Complexity: 56.
People can use the following data to convert to the molecule structure.
1. SMILES:OCC1CCNC1
2. InChI:InChI=1/C5H11NO/c7-4-5-1-2-6-3-5/h5-7H,1-4H2
3. InChIKey:QOTUIIJRVXKSJU-UHFFFAOYAB
4. Std. InChI:InChI=1S/C5H11NO/c7-4-5-1-2-6-3-5/h5-7H,1-4H2
5. Std. InChIKey:QOTUIIJRVXKSJU-UHFFFAOYSA-N