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| CAS No.: | 854431-12-2 |
|---|---|
| Name: | 1-Benzyl-3-azetidinecarboxylic acid |
| Molecular Structure: | |
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| Formula: | C11H13NO2 |
| Molecular Weight: | 207.272 |
| Synonyms: | Butyricacid, 2-(benzylaminomethyl)- (5CI);1-Benzyl-3-azetidinecarboxylic acid; |
| Density: | 1.253 g/cm3 |
| Boiling Point: | 327.5 °C at 760 mmHg |
| Flash Point: | 151.9 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 43 |
| Safety: | 36/37 |
| PSA: | 40.54000 |
| LogP: | 1.14090 |
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Specification
The systematic name of Butanoic acid,2-[[(phenylmethyl)amino]methyl]- is 1-benzylazetidine-3-carboxylic acid. With the CAS registry number 94985-27-0, it is also named as Butyricacid, 2-(benzylaminomethyl)- (5CI). The product's categories are pharmacetical, carboxylic acids, carboxylic acids, ring systems. Besides, its molecular formula is C11H13NO2 and its molecular weight is 191.23.
The other characteristics of Butanoic acid,2-[[(phenylmethyl)amino]methyl]- can be summarized as: (1)ACD/LogP: 1.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.43; (4)ACD/LogD (pH 7.4): -1.43; (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: 3; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.606; (14)Molar Refractivity: 52.67 cm3; (15)Molar Volume: 152.5 cm3; (16)Polarizability: 20.88×10-24cm3; (17)Surface Tension: 57.9 dyne/cm; (18)Density: 1.253 g/cm3; (19)Flash Point: 151.9 °C; (20)Enthalpy of Vaporization: 60.15 kJ/mol; (21)Boiling Point: 327.5 °C at 760 mmHg; (22)Vapour Pressure: 8.13E-05 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(O)C2CN(Cc1ccccc1)C2
(2)InChI:InChI=1/C11H13NO2/c13-11(14)10-7-12(8-10)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)
(3)InChIKey:XVFKOLZJNKMHNL-UHFFFAOYAB
(4)Std. InChI:InChI=1S/C11H13NO2/c13-11(14)10-7-12(8-10)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)
(5)Std. InChIKey:XVFKOLZJNKMHNL-UHFFFAOYSA-N