(5-Aminobenzo[d]isoxazol-3-yl)carbamic acid tert-butyl ester supplier

Name
(5-AMINOBENZO[D]ISOXAZOL-3-YL)CARBAMIC ACID TERT-BUTYL ESTER
EINECS
CAS No. 380629-73-2
Density 1.306 g/cm³
Solubility
Melting Point
Formula C₁₂H₁₅N₃O₃
Boiling Point 384.7 °C at 760 mmHg
Molecular Weight 249.26
Flash Point 186.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms tert-Butyl (5-amino-1,2-benzoxazol-3-yl)carbamate;carbamic acid, N-(5-amino-1,2-benzisoxazol-3-yl)-, 1,1-dimethylethyl ester;tert-Butyl (5-amino-1,2-benzoxazol-3-yl)carbamate;
PSA 90.38000
LogP 3.41120

(5-Aminobenzo[d]isoxazol-3-yl)carbamic acid tert-butyl ester Specification

The (5-Aminobenzo[d]isoxazol-3-yl)carbamic acid tert-butyl ester, with the CAS registry number 380629-73-2, has the systematic name of tert-Butyl (5-amino-1,2-benzoxazol-3-yl)carbamate. It belongs to the product category of Isoxazole series. And the molecular formula of the chemical is C₁₂H₁₅N₃O₃.

The characteristics of (5-Aminobenzo[d]isoxazol-3-yl)carbamic acid tert-butyl ester are as followings: (1)ACD/LogP: 1.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.13; (4)ACD/LogD (pH 7.4): 1.13; (5)ACD/BCF (pH 5.5): 4.22; (6)ACD/BCF (pH 7.4): 4.23; (7)ACD/KOC (pH 5.5): 97.57; (8)ACD/KOC (pH 7.4): 97.68; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 90.38 Å²; (13)Index of Refraction: 1.638; (14)Molar Refractivity: 68.6 cm³; (15)Molar Volume: 190.8 cm³; (16)Polarizability: 27.19×10^-24cm³; (17)Surface Tension: 56.3 dyne/cm; (18)Density: 1.306 g/cm³; (19)Flash Point: 186.4 °C; (20)Enthalpy of Vaporization: 63.34 kJ/mol; (21)Boiling Point: 384.7 °C at 760 mmHg; (22)Vapour Pressure: 4.02E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC(C)(C)OC(=O)Nc1c2cc(ccc2on1)N
(2)InChI: InChI=1/C12H15N3O3/c1-12(2,3)17-11(16)14-10-8-6-7(13)4-5-9(8)18-15-10/h4-6H,13H2,1-3H3,(H,14,15,16)
(3)InChIKey: VKHZQNDFOLJRBM-UHFFFAOYAN

Product Name

(5-AMINOBENZO[D]ISOXAZOL-3-YL)CARBAMIC ACID TERT-BUTYL ESTER

(5-Aminobenzo[d]isoxazol-3-yl)carbamic acid tert-butyl ester Specification

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