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| CAS No.: | 251102-27-9 |
|---|---|
| Name: | Pyrrolo[1,2-c]pyrimidine-3-carboxylic acid (9CI) |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C8H6N2O2 |
| Molecular Weight: | 162.148 |
| Synonyms: | H-Hyrrolo[1,2-f]pyrimidine-3-carboxylic acid; |
| Density: | 1.418 g/cm3 |
| Melting Point: | 246-248 °C(Solv: ethanol (64-17-5)) |
| PSA: | 54.60000 |
| LogP: | 1.03250 |
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Specification
The Pyrrolo[1,2-c]pyrimidine-3-carboxylic acid, with CAS registry number 251102-27-9, belongs to the following product categories: (1)Glycinescaffold; (2)Aminetertiary; (3)Chiral Chemicals. It has the systematic name of pyrrolo[1,2-c]pyrimidine-3-carboxylic acid. And the chemical formula of this chemical is C8H6N2O2.
Physical properties of Pyrrolo[1,2-c]pyrimidine-3-carboxylic acid: (1)ACD/LogP: 0.78; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 54.6 Å2; (11)Index of Refraction: 1.676; (12)Molar Refractivity: 43.026 cm3; (13)Molar Volume: 114.315 cm3; (14)Polarizability: 17.057×10-24cm3; (15)Surface Tension: 60.522 dyne/cm; (16)Density: 1.418 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)c1cc2cccn2cn1
(2)InChI: InChI=1/C8H6N2O2/c11-8(12)7-4-6-2-1-3-10(6)5-9-7/h1-5H,(H,11,12)
(3)InChIKey: OAZGQWMFODAEEV-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C8H6N2O2/c11-8(12)7-4-6-2-1-3-10(6)5-9-7/h1-5H,(H,11,12)
(5)Std. InChIKey: OAZGQWMFODAEEV-UHFFFAOYSA-N