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| CAS No.: | 18085-40-0 |
|---|---|
| Name: | 1-BENZYL-AZETIDINE-2-CARBOXYLIC ACID |
| Molecular Structure: | |
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|
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| Formula: | C11H13NO2 |
| Molecular Weight: | 191.23 |
| Synonyms: | 2-Azetidinecarboxylicacid, 1-benzyl- (8CI);1-Benzyl-2-azetidinecarboxylic acid;NSC 150308;2-Azetidinecarboxylic acid, 1-(phenylmethyl)-; |
| Density: | 1.253 g/cm3 |
| Boiling Point: | 327.537 °C at 760 mmHg |
| Flash Point: | 151.889 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| Safety: | 26-36/37 |
| PSA: | 40.54000 |
| LogP: | 1.28340 |
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Specification
This chemical is called 2-Azetidinecarboxylic acid, 1-(phenylmethyl)-, and its systematic name is 1-benzylazetidine-2-carboxylic acid. With the molecular formula of C11H13NO2, its molecular weight is 191.23. The CAS registry number of this chemical is 18085-40-0. Additionally, its product category is Pharmacetical.
Other characteristics of the 2-Azetidinecarboxylic acid, 1-(phenylmethyl)- can be summarised as followings: (1)ACD/LogP: 2.32; (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): 1.378; (6)ACD/KOC (pH 7.4): 1.372; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 40.54 Å2; (11)Index of Refraction: 1.607; (12)Molar Refractivity: 52.676 cm3; (13)Molar Volume: 152.591 cm3; (14)Polarizability: 20.882×10-24cm3; (15)Surface Tension: 57.909 dyne/cm; (16)Density: 1.253 g/cm3; (17)Flash Point: 151.889 °C; (18)Enthalpy of Vaporization: 60.153 kJ/mol; (19)Boiling Point: 327.537 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: c1ccc(cc1)CN2CCC2C(=O)O
2.InChI: InChI=1/C11H13NO2/c13-11(14)10-6-7-12(10)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)
3.InChIKey: WHUOCTPLGJOLFL-UHFFFAOYAN