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| CAS No.: | 577777-20-9 |
|---|---|
| Name: | 3-Boc-3-methylaminoazatidine |
| Molecular Structure: | |
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| Formula: | C9H18N2O2 |
| Molecular Weight: | 186.254 |
| Synonyms: | 2-Methyl-2-propanyl (3-azetidinylmethyl)carbamate;Carbamic acid, N-(3-azetidinylmethyl)-, 1,1-dimethylethyl ester;tert-Butyl (azetidin-3-ylmethyl)carbamate;3-(N-Boc-aminomethyl)azetidine; |
| EINECS: | 1312995-182-4 |
| Density: | 1.018 g/cm3 |
| Boiling Point: | 285.5 °C at 760 mmHg |
| Flash Point: | 126.5 °C |
| Solubility: | Soluble in water. (5 g/100ml) |
| PSA: | 41.57000 |
| LogP: | 1.15390 |
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Specification
The 3-Boc-3-methylaminoazatidine, with the CAS registry number 577777-20-9, is also known as 2-Methyl-2-propanyl (3-azetidinylmethyl)carbamate. This chemical's molecular formula is C9H18N2O2 and molecular weight is 186.25. What's more, its systematic name is tert-butyl (azetidin-3-ylmethyl)carbamate.
Physical properties of 3-Boc-3-methylaminoazatidine are: (1)ACD/LogP: 0.72; (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: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 50.36 Å2; (11)Index of Refraction: 1.462; (12)Molar Refractivity: 50.37 cm3; (13)Molar Volume: 182.9 cm3; (14)Polarizability: 19.97×10-24cm3; (15)Surface Tension: 34.6 dyne/cm; (16)Density: 1.018 g/cm3; (17)Flash Point: 126.5 °C; (18)Enthalpy of Vaporization: 52.45 kJ/mol; (19)Boiling Point: 285.5 °C at 760 mmHg; (20)Vapour Pressure: 0.00279 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)NCC1CNC1
(2)Std. InChI: InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-6-7-4-10-5-7/h7,10H,4-6H2,1-3H3,(H,11,12)
(3)Std. InChIKey: MOLUHRBHXXGWDP-UHFFFAOYSA-N