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100501-57-3

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Basic Information
CAS No.: 100501-57-3
Name: 2-METHYL-2,4,6,7-TETRAHYDRO-5H-PYRAZOLO[4,3-C]PYRIDINE-5-CARBOXYLIC ACID, TERT-BUTYL ESTER
Article Data: 6
Molecular Structure:
Molecular Structure of 100501-57-3 (2-METHYL-2,4,6,7-TETRAHYDRO-5H-PYRAZOLO[4,3-C]PYRIDINE-5-CARBOXYLIC ACID, TERT-BUTYL ESTER)
Formula: C12H19N3O2
Molecular Weight: 237.302
Synonyms: 5-Boc-2-Methyl-6,7-dihydro-2H-pyrazolo[4,3-c]pyridine;
Density: 1.18 g/cm3
Boiling Point: 360.1 °C at 760 mmHg
Flash Point: 171.6 °C
PSA: 47.36000
LogP: 1.65120
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Specification

The CAS registry number of 5H-Pyrazolo[4,3-c]pyridine-5-carboxylicacid, 2,4,6,7-tetrahydro-2-methyl-,1,1-dimethylethyl ester is 100501-57-3. The IUPAC name is tert-Butyl 2-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylate. In addition, the molecular formula is C12H19N3O2 and the molecular weight is 237.3.

Physical properties about 5H-Pyrazolo[4,3-c]pyridine-5-carboxylicacid, 2,4,6,7-tetrahydro-2-methyl-, 1,1-dimethylethyl ester are: (1)ACD/LogP: 0.89; (2)ACD/LogD (pH 5.5): 0.89; (3)ACD/LogD (pH 7.4): 0.89; (4)ACD/BCF (pH 5.5): 2.81; (5)ACD/BCF (pH 7.4): 2.81; (6)ACD/KOC (pH 5.5): 72.83; (7)ACD/KOC (pH 7.4): 72.85; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 47.36 Å2; (11)Index of Refraction: 1.568; (12)Molar Refractivity: 65.74 cm3; (13)Molar Volume: 200.7 cm3; (14)Polarizability: 26.06 ×10-24cm3; (15)Surface Tension: 40.2 dyne/cm; (16)Density: 1.18 g/cm3; (17)Flash Point: 171.6 °C; (18)Enthalpy of Vaporization: 60.57 kJ/mol; (19)Boiling Point: 360.1 °C at 760 mmHg; (20)Vapour Pressure: 2.28E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N1CCc2c(cn(n2)C)C1
(2)InChI: InChI=1/C12H19N3O2/c1-12(2,3)17-11(16)15-6-5-10-9(8-15)7-14(4)13-10/h7H,5-6,8H2,1-4H3
(3)InChIKey: SNYMVWVCTSCTLP-UHFFFAOYAG