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N,N'-Di-Boc-1H-pyrazole-1-carboxamidine

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Name

N,N'-Di-Boc-1H-pyrazole-1-carboxamidine

EINECS N/A
CAS No. 152120-54-2 Density 1.16 g/cm3
PSA 94.81000 LogP 2.93790
Solubility Slightly soluble in water. Soluble in methanol, and chloroform. Melting Point 86-90 °C(lit.)
Formula C14H22N4O4 Boiling Point N/A
Molecular Weight 310.353 Flash Point N/A
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 152120-54-2 (N,N'-BIS-BOC-1-GUANYLPYRAZOLE) Hazard Symbols IrritantXi
Synonyms

Carbamicacid, [[[(1,1-dimethylethoxy)carbonyl]amino]-1H-pyrazol-1-ylmethylene]-,1,1-dimethylethyl ester (9CI);N,N'-Bis(tert-butoxycarbonyl)-1-guanylpyrazole;N,N'-Bis(tert-butoxycarbonyl)-1H-pyrazole-1-carboximidamide;N,N'-Bis-Boc-1-guanylpyrazole;N,N'-Di-boc-1H-pyrazole-1-carboximidamide;tert-Butyl[(tert-butoxycarbonylimino)(pyrazol-1-yl)methyl]carbamate;

Article Data 13

N,N'-Di-Boc-1H-pyrazole-1-carboxamidine Specification

The N,N'-Di-Boc-1H-pyrazole-1-carboxamidine, with the CAS registry number 152120-54-2, has the systematic name of di-tert-butyl (1H-pyrazol-1-ylmethylylidene)biscarbamate. It belongs to the following categories: Guanidine Protection/Guanidinylation; Peptide Synthesis; Specialty Synthesis. It is a kind of organics, and should be stored at dry and cool environment. And the molecular formula of the chemical is C14H22N4O4.

The physical properties of N,N'-Di-Boc-1H-pyrazole-1-carboxamidine are as followings: (1)ACD/LogP: 2.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.82; (4)ACD/LogD (pH 7.4): 1.53; (5)ACD/BCF (pH 5.5): 73.88; (6)ACD/BCF (pH 7.4): 3.8; (7)ACD/KOC (pH 5.5): 676.52; (8)ACD/KOC (pH 7.4): 34.83; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 86.02 Å2; (13)Index of Refraction: 1.525; (14)Molar Refractivity: 82.07 cm3; (15)Molar Volume: 267.5 cm3; (16)Polarizability: 32.53×10-24cm3; (17)Surface Tension: 38.8 dyne/cm; (18)Density: 1.16 g/cm3.

Uses of N,N'-Di-Boc-1H-pyrazole-1-carboxamidine: It can react with piperidine to produce (tert-butoxycarbonylimino-piperidin-1-yl-methyl)-carbamic acid tert-butyl ester. This reaction will need solvent acetonitrile. The reaction time is 5 hours with ambient temperature, and the yield is about 92%.  

N,N'-Di-Boc-1H-pyrazole-1-carboxamidine reacts with piperidine to produce (tert-butoxycarbonylimino-piperidin-1-yl-methyl)-carbamic acid tert-butyl ester

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N=C(NC(=O)OC(C)(C)C)n1nccc1
(2)InChI: InChI=1/C14H22N4O4/c1-13(2,3)21-11(19)16-10(18-9-7-8-15-18)17-12(20)22-14(4,5)6/h7-9H,1-6H3,(H,16,17,19,20)
(3)InChIKey: QFNFDHNZVTWZED-UHFFFAOYAE

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