Name: [2-[(tert-Butoxycarbonyl)amino]pyrimidin-5-yl]boronic acid
SKU: 883231-25-2

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Basic Information

Molecular Structure:
CAS No.:	883231-25-2
Name:	[2-[(tert-Butoxycarbonyl)amino]pyrimidin-5-yl]boronic acid

Formula:	C₉H₁₄BN₃O₄
Molecular Weight:	239.039
Synonyms:	Carbamic acid, N-(5-borono-2-pyrimidinyl)-, 1,1-dimethylethyl ester;
Density:	1.284 g/cm³
PSA:	104.57000
LogP:	-0.42360

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Specification

The [2-[(tert-Butoxycarbonyl)amino]pyrimidin-5-yl]boronic acid, with the CAS registry number 883231-25-2, is also known as Carbamic acid, N-(5-borono-2-pyrimidinyl)-, 1,1-dimethylethyl ester. This chemical's molecular formula is C₉H₁₄BN₃O₄ and molecular weight is 239.04. Its IUPAC name is called [2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]boronic acid.

Physical properties of [2-[(tert-Butoxycarbonyl)amino]pyrimidin-5-yl]boronic acid: (1)ACD/LogP: 0.44; (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): 2.624; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 7; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 104.57 Å²; (11)Index of Refraction: 1.531; (12)Molar Refractivity: 57.549 cm³; (13)Molar Volume: 186.122 cm³; (14)Surface Tension: 57.005 dyne/cm; (15)Density: 1.284 g/cm³.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: B(C1=CN=C(N=C1)NC(=O)OC(C)(C)C)(O)O
(2)InChI: InChI=1S/C9H14BN3O4/c1-9(2,3)17-8(14)13-7-11-4-6(5-12-7)10(15)16/h4-5,15-16H,1-3H3,(H,11,12,13,14)
(3)InChIKey: IOLSSXXMDVLBHF-UHFFFAOYSA-N