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| CAS No.: | 954232-71-4 |
|---|---|
| Name: | 2-Chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine |
| Molecular Structure: | |
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| Formula: | C6H6ClN3 |
| Molecular Weight: | 155.58 |
| Synonyms: | 2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine hydrochloride ;2-chloro-6;2-chloro-5H,6H,7H-pyrrolo[3,4-d]pyriMidine;2-CHLORO-6,7-DIHYDRO-5H-PYRROLO[3,4-D]PYRIMIDINE HCL |
| EINECS: | 1533716-785-6 |
| Density: | 1.377 g/cm3 |
| Boiling Point: | 334.3 °C at 760 mmHg |
| Flash Point: | 156 °C |
| Risk Codes: | 36 |
| Safety: | 26 |
| PSA: | 37.81000 |
| LogP: | 1.06200 |
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Specification
The 2-Chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine, with the CAS registry number 954232-71-4, is also called 5H-pyrrolo[3,4-d]pyrimidine, 2-chloro-6,7-dihydro-. It belongs to the product category of. And the molecular formula of the chemical is C6H6ClN3.
The characteristics of 2-Chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine are as followings: (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): 7.5; (5)ACD/KOC (pH 7.4): 8.18; (6)#H bond acceptors: 3; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 37.81 Å2; (10)Index of Refraction: 1.592; (11)Molar Refractivity: 38.24 cm3; (12)Molar Volume: 112.9 cm3; (13)Polarizability: 15.15×10-24cm3; (14)Surface Tension: 57 dyne/cm; (15)Density: 1.377 g/cm3; (16)Flash Point: 156 °C; (17)Enthalpy of Vaporization: 57.72 kJ/mol; (18)Boiling Point: 334.3 °C at 760 mmHg; (19)Vapour Pressure: 0.000129 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1ncc2CNCc2n1
(2)InChI: InChI=1/C6H6ClN3/c7-6-9-2-4-1-8-3-5(4)10-6/h2,8H,1,3H2
(3)InChIKey: VJPICIAGVDFWEO-UHFFFAOYAP