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| CAS No.: | 152120-61-1 |
|---|---|
| Name: | N-(TERT-BUTOXYCARBONYL)-1 H-PYRAZOLE-1-CARBOXAMIDINE |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C9H14N4O2 |
| Molecular Weight: | 210.236 |
| Synonyms: | Carbamicacid, (imino-1H-pyrazol-1-ylmethyl)-, 1,1-dimethylethyl ester (9CI);N-tert-Butoxycarbonyl-1-amidinopyrazole;tert-Butyl [(imino)(pyrazol-1-yl)methyl]carbamate;N-(tert-Butoxycarbonyl)-1H-pyrazole-1-carboxamidine; |
| Density: | 1.21 g/cm3 |
| Melting Point: | 97-101 °C |
| Boiling Point: | 326.2 °C at 760 mmHg |
| Flash Point: | 151.1 °C |
| Appearance: | white flake |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 80.00000 |
| LogP: | 1.68130 |
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Specification
The systematic name of N-(tert-Butoxycarbonyl)-1H-pyrazole-1-carboxamidine is tert-butyl [amino(1H-pyrazol-1-yl)methylidene]carbamate. With the CAS registry number 152120-61-1, it is also named as N-Boc-1H-pyrazole-1-carboxamidine. The product's categories are N-Boc; Guanidine Protection / Guanidinylation; Peptide Synthesis; Specialty Synthesis. Besides, it is white flake, which should be stored in closed containers in a cool, dry warehouse. In addition, its molecular formula is C9H14N4O2 and molecular weight is 210.23.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.87; (4)ACD/LogD (pH 7.4): 0.79; (5)ACD/BCF (pH 5.5): 2.68; (6)ACD/BCF (pH 7.4): 2.25; (7)ACD/KOC (pH 5.5): 70.42; (8)ACD/KOC (pH 7.4): 59.26; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 59.72 Å2; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 55.66 cm3; (15)Molar Volume: 172.5 cm3; (16)Polarizability: 22.06×10-24cm3; (17)Surface Tension: 44.2 dyne/cm; (18)Density: 1.21 g/cm3; (19)Flash Point: 151.1 °C; (20)Melting Point: 97-101 °C; (21)Enthalpy of Vaporization: 56.84 kJ/mol; (22)Boiling Point: 326.2 °C at 760 mmHg; (23)Vapour Pressure: 0.00022 mmHg at 25 °C.
Preparation of N-(tert-Butoxycarbonyl)-1H-pyrazole-1-carboxamidine: this chemical can be prepared by the reaction of Pyrazole-1-carboximidic acid amide with Di(tert-butyl) carbonate.
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This reaction needs DIEA and Dimethylformamide at ambient temperature for 40 min. The yield is 95 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(N=C(N)n1nccc1)OC(C)(C)C
(2)InChI: InChI=1/C9H14N4O2/c1-9(2,3)15-8(14)12-7(10)13-6-4-5-11-13/h4-6H,1-3H3,(H2,10,12,14)
(3)InChIKey: IGSFMHYSWZUENI-UHFFFAOYAJ