tert-butyl N-[(5-bromopyrimidin-2-yl)methyl]carbamate

• ChemBase ID: 289395
• Molecular Formular: C10H14BrN3O2
• Molecular Mass: 288.14106
• Monoisotopic Mass: 287.0269387
• SMILES: Brc1cnc(CNC(=O)OC(C)(C)C)nc1
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ncc(cn1)Br
• InChI: InChI=1S/C10H14BrN3O2/c1-10(2,3)16-9(15)14-6-8-12-4-7(11)5-13-8/h4-5H,6H2,1-3H3,(H,14,15)
• InChIKey: PJYCNAIIDIMDQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(5-bromopyrimidin-2-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(5-bromopyrimidin-2-yl)methyl]carbamate
• Synonyms: N-Boc-5-Bromo-2-pyrimidinemethanamine

Database IDs

• CAS Number: 1235451-38-3
• PubChem SID: 180674926
• PubChem CID: 57345809

CALCULATED PROPERTIES

• Acid pKa: 12.348992
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8168454
• LogD (pH = 7.4): 1.8168416
• Log P: 1.816846
• Molar Refractivity: 63.2022 cm^3
• Polarizability: 24.441774 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%