Name: ethyl 6-bromoH-pyrrolo[1,2-f]pyrimidine-3-carboxylate
SKU: 588720-12-1

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Basic Information

Molecular Structure:
CAS No.:	588720-12-1
Name:	ethyl 6-bromoH-pyrrolo[1,2-f]pyrimidine-3-carboxylate

Formula:	C₁₀H₉BrN₂O₂
Molecular Weight:	269.098
Synonyms:	Ethyl 6-bromopyrrolo[1,2-f]pyrimidine-3-carboxylate;
Density:	1.606 g/cm³
PSA:	43.60000
LogP:	2.27350

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Specification

The IUPAC name of Ethyl 6-bromopyrrolo[1,2-c]pyrimidine-3-carboxylate is Ethyl 6-bromopyrrolo[1,2-c]pyrimidine-3-carboxylate. With the CAS registry number 588720-12-1, it is also named as Pyrrolo[1,2-c]pyrimidine-3-carboxylic acid, 6-bromo-, ethyl ester. The product's category is chiral chemicals, its molecular formula is C₁₀H₉BrN₂O₂ and its molecular weight is 269.09.

The other characteristics of Ethyl 6-bromopyrrolo[1,2-c]pyrimidine-3-carboxylate can be summarized as: (1)ACD/LogP: 2.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 38; (6)ACD/BCF (pH 7.4): 38; (7)ACD/KOC (pH 5.5): 469; (8)ACD/KOC (pH 7.4): 469; (9)H bond acceptors: 4; (10)H bond donors: 0; (11)Freely Rotating Bonds: 3; (12)Exact Mass: 267.98474; (13)MonoIsotopic Mass: 267.98474; (14)Heavy Atom Count: 15; (15)Complexity: 250; (16)Polar Surface Area: 43.6 Å²; (17)Index of Refraction: 1.637; (18)Molar Refractivity: 60.153 cm³; (19)Molar Volume: 167.539 cm³; (20)Polarizability: 23.847×10^-24cm³; (21)Surface Tension: 50.038 dyne/cm; (22)Density: 1.606 g/cm³.

People can use the following data to convert to the molecule structure.
(1)SMILES:CCOC(=O)c1cc2cc(Br)cn2cn1
(2)InChI:InChI=1/C10H9BrN2O2/c1-2-15-10(14)9-4-8-3-7(11)5-13(8)6-12-9/h3-6H,2H2,1H3
(3)InChIKey:RRKJEGMEYNSMNH-UHFFFAOYAV
(4)Std. InChI:InChI=1S/C10H9BrN2O2/c1-2-15-10(14)9-4-8-3-7(11)5-13(8)6-12-9/h3-6H,2H2,1H3
(5)Std. InChIKey:RRKJEGMEYNSMNH-UHFFFAOYSA-N