tert-Butyl 1-benzhydryl-3-azetidinylcarbamate supplier

Name
tert-Butyl 1-benzhydryl-3-azetidinylcarbamate
EINECS
CAS No. 91189-18-3
Article Data5
CAS DataBase
Density 1.13 g/cm³
Solubility
Melting Point
Formula C₂₁H₂₆N₂O₂
Boiling Point 448.8 °C at 760 mmHg
Molecular Weight 338.45
Flash Point 225.2 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Carbamicacid, [1-(diphenylmethyl)-3-azetidinyl]-, 1,1-dimethylethyl ester (9CI);
PSA 41.57000
LogP 4.31370

tert-Butyl 1-benzhydryl-3-azetidinylcarbamate Specification

The CAS register number of tert-Butyl 1-benzhydryl-3-azetidinylcarbamate is 91189-18-3. It also can be called as [1-(Diphenylmethyl)-3-azetidinyl]-carbamic acid 1,1-dimethylethyl ester. The systematic name about this chemical is tert-butyl [1-(diphenylmethyl)azetidin-3-yl]carbamate.

Physical properties about tert-Butyl 1-benzhydryl-3-azetidinylcarbamate are: (1)ACD/LogP: 3.96 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 2.86 ; (4)ACD/LogD (pH 7.4): 3.9 ; (5)ACD/BCF (pH 5.5): 47.93; (6)ACD/BCF (pH 7.4): 527.59; (7)ACD/KOC (pH 5.5): 270.05; (8)ACD/KOC (pH 7.4): 2972.58; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 41.57Å²; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 100.44 cm³; (15)Molar Volume: 297.2 cm³; (16)Surface Tension: 47.6 dyne/cm; (17)Density: 1.13 g/cm³; (18)Flash Point: 225.2 °C; (19)Enthalpy of Vaporization: 70.74 kJ/mol; (20)Boiling Point: 448.8 °C at 760 mmHg; (21)Vapour Pressure: 3.02E-08 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1.SMILES: CC(C)(C)OC(=O)NC1CN(C1)C(c2ccccc2)c3ccccc3
2.InChI: InChI=1/C21H26N2O2/c1-21(2,3)25-20(24)22-18-14-23(15-18)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-19H,14-15H2,1-3H3,(H,22,24)
3.InChIKey: BIVZFVCCXSAZAR-UHFFFAOYAT
4.Std. InChI: InChI=1S/C21H26N2O2/c1-21(2,3)25-20(24)22-18-14-23(15-18)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-19H,14-15H2,1-3H3,(H,22,24)

Product Name

tert-Butyl 1-benzhydryl-3-azetidinylcarbamate

tert-Butyl 1-benzhydryl-3-azetidinylcarbamate Specification

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