[4-(tert-butoxy)pyrimidin-2-yl]methanamine hydrochloride

• ChemBase ID: 815491
• Molecular Formular: C9H16ClN3O
• Molecular Mass: 217.69584
• Monoisotopic Mass: 217.09818983
• SMILES: Cl.C(N)c1nc(ccn1)OC(C)(C)C
• Canonical SMILES: NCc1nccc(n1)OC(C)(C)C.Cl
• InChI: InChI=1S/C9H15N3O.ClH/c1-9(2,3)13-8-4-5-11-7(6-10)12-8;/h4-5H,6,10H2,1-3H3;1H
• InChIKey: VHSHAJNCBGTDJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(tert-butoxy)pyrimidin-2-yl]methanamine hydrochloride
• IUPAC Traditional name: [4-(tert-butoxy)pyrimidin-2-yl]methanamine hydrochloride
• Synonyms: (4-tert-butoxypyrimidin-2-yl)methanamine hydrochloride

Database IDs

• CAS Number: 1196146-51-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1616945
• LogD (pH = 7.4): 0.5221812
• Log P: 0.99073976
• Molar Refractivity: 51.2887 cm^3
• Polarizability: 19.947922 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%