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89239-18-9

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Basic Information
CAS No.: 89239-18-9
Name: 7-chloro-1,3-dimethyl-1H-pyrazolo[4,3-d]pyrimidine
Molecular Structure:
Molecular Structure of 89239-18-9 (7-chloro-1,3-dimethyl-1H-pyrazolo[4,3-d]pyrimidine)
Formula: C7H7ClN4
Molecular Weight: 182.61028
Synonyms: 7-Chloro-1,3-dimethyl-1H-pyrazolo[4,3-d]pyrimidine;
Density: 1.513g/cm3
Melting Point: 87-90 °C
Boiling Point: 309.953 °C at 760 mmHg
Flash Point: 141.255 °C
PSA: 43.60000
LogP: 1.32510
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Specification

The 1H-Pyrazolo[4,3-d]pyrimidine,7-chloro-1,3-dimethyl-, with CAS registry number 89239-18-9, has the systematic name of 7-chloro-1,3-dimethyl-1H-pyrazolo[4,3-d]pyrimidine. Its molecular weight is 182.61028. And the chemical formula of this chemical is C7H7ClN4.

Physical properties of 1H-Pyrazolo[4,3-d]pyrimidine,7-chloro-1,3-dimethyl-: (1)ACD/LogP: 0.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 52; (8)ACD/KOC (pH 7.4): 52; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 43.6 Å2; (13)Index of Refraction: 1.708; (14)Molar Refractivity: 47.052 cm3; (15)Molar Volume: 120.655 cm3; (16)Polarizability: 18.653×10-24cm3; (17)Surface Tension: 50.881 dyne/cm; (18)Density: 1.513 g/cm3; (19)Flash Point: 141.255 °C; (20)Enthalpy of Vaporization: 52.878 kJ/mol; (21)Boiling Point: 309.953 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ncnc2c1n(C)nc2C
(2)InChI: InChI=1/C7H7ClN4/c1-4-5-6(12(2)11-4)7(8)10-3-9-5/h3H,1-2H3
(3)InChIKey: UDAJKLRGHKQVTN-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C7H7ClN4/c1-4-5-6(12(2)11-4)7(8)10-3-9-5/h3H,1-2H3
(5)Std. InChIKey: UDAJKLRGHKQVTN-UHFFFAOYSA-N