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CAS No.: | 112766-33-3 |
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Name: | H-pyrrolo[1,2-a]pyrimidine-3-carboxylic acid |
Molecular Structure: | |
Formula: | C8H6N2O2 |
Molecular Weight: | 162.147 |
Synonyms: | H-pyrrolo[1,2-a]pyrimidine-3-carboxylic acid;Pyrrolo[1,2-a]pyrimidine-3-carboxylic acid |
Density: | 1.41 g/cm3 |
PSA: | 54.60000 |
LogP: | 1.03250 |
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The Pyrrolo[1,2-a]pyrimidine-3-carboxylicacid, with its CAS registry number 112766-33-3, has other names like H-pyrrolo[1,2-a]pyrimidine-3-carboxylic acid. And it has the molecular formula of C8H6N2O2 and the molecular weight of 162.147.
The characteristics of Pyrrolo[1,2-a]pyrimidine-3-carboxylicacid are as follows: (1)ACD/LogP: 1.03; (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: 43.02 cm3; (13)Molar Volume: 114.3 cm3; (14)Polarizability: 17.05×10-24cm3; (15)Surface Tension: 60.5 dyne/cm; (16)Density: 1.41 g/cm3.
What's more, the following datas could be converted into the molecular structure:
(1)SMILES:c1cc2ncc(cn2c1)C(=O)O
(2)InChI:InChI=1/C8H6N2O2/c11-8(12)6-4-9-7-2-1-3-10(7)5-6/h1-5H,(H,11,12)
(3)InChIKey:ACLAUFPCYXSVEK-UHFFFAOYAM
(4)Std. InChI:InChI=1S/C8H6N2O2/c11-8(12)6-4-9-7-2-1-3-10(7)5-6/h1-5H,(H,11,12)
(5)Std. InChIKey:ACLAUFPCYXSVEK-UHFFFAOYSA-N