tert-Butyl 3-amino-4,6-dihydropyrrolo[3,4-C]pyrozole-5-carboxylate supplier

Name
5N-BOC-3-AMINO-4,6-DIHYDRO-1H-PYRROLO[3,4-C]PYROZOLE
EINECS
CAS No. 398491-59-3
Article Data11
CAS DataBase
Density 1.315 g/cm³
Solubility
Melting Point 167-169 °C(Solv: isopropanol (67-63-0))
Formula C₁₀H₁₆N₄O₂
Boiling Point 433.038 °C at 760 mmHg
Molecular Weight 224.26
Flash Point 215.694 °C
Transport Information
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Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Amino-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole-5-carboxylicacid tert-butyl ester;3-Amino-5-(tert-butoxycarbonyl)-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole;5-Boc-3-amino-4,6-dihydropyrrolo[3,4-c]pyrozole;
PSA 84.24000
LogP 1.76170

tert-Butyl 3-amino-4,6-dihydropyrrolo[3,4-C]pyrozole-5-carboxylate Specification

The IUPAC name of tert-Butyl 3-amino-4,6-dihydropyrrolo[3,4-C]pyrozole-5-carboxylate is tert-butyl 3-amino-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole-5-carboxylate. With the CAS registry number 398491-59-3, it is also named as 5-Boc-3-amino-4,6-dihydropyrrolo[3,4-c]pyrozole. The product's category is Chiral Chemicals. In addition, its molecular formula is C₁₀H₁₆N₄O₂ and molecular weight is 224.26.

The other characteristics of tert-Butyl 3-amino-4,6-dihydropyrrolo[3,4-C]pyrozole-5-carboxylate can be summarized as: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 14.8; (5)ACD/KOC (pH 7.4): 17.491; (6)#H bond acceptors: 6; (7)#H bond donors: 3; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 84.24 Å²; (10)Index of Refraction: 1.608; (11)Molar Refractivity: 58.957 cm³; (12)Molar Volume: 170.594 cm³; (13)Polarizability: 23.372×10^-24cm³; (14)Surface Tension: 65.751 dyne/cm; (15)Density: 1.315 g/cm³; (16)Flash Point: 215.694 °C; (17)Enthalpy of Vaporization: 68.892 kJ/mol; (18)Boiling Point: 433.038 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: CC(C)(C)OC(=O)N1Cc2c([nH]nc2N)C1
(2)InChI: InChI=1/C10H16N4O2/c1-10(2,3)16-9(15)14-4-6-7(5-14)12-13-8(6)11/h4-5H2,1-3H3,(H3,11,12,13)
(3)InChIKey: BEVRTOCHMXNPLY-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C10H16N4O2/c1-10(2,3)16-9(15)14-4-6-7(5-14)12-13-8(6)11/h4-5H2,1-3H3,(H3,11,12,13)
(5)Std. InChIKey: BEVRTOCHMXNPLY-UHFFFAOYSA-N

Product Name

5N-BOC-3-AMINO-4,6-DIHYDRO-1H-PYRROLO[3,4-C]PYROZOLE

tert-Butyl 3-amino-4,6-dihydropyrrolo[3,4-C]pyrozole-5-carboxylate Specification

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