4-tert-butylpyrimidin-2-amine

• ChemBase ID: 61766
• Molecular Formular: C8H13N3
• Molecular Mass: 151.20892
• Monoisotopic Mass: 151.11094743
• SMILES: n1c(nccc1C(C)(C)C)N
• Canonical SMILES: Nc1nccc(n1)C(C)(C)C
• InChI: InChI=1S/C8H13N3/c1-8(2,3)6-4-5-10-7(9)11-6/h4-5H,1-3H3,(H2,9,10,11)
• InChIKey: OKLVXPSKPCTBGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylpyrimidin-2-amine
• IUPAC Traditional name: 4-tert-butylpyrimidin-2-amine
• Synonyms: 4-tert-Butylpyrimidin-2-amine

Database IDs

• CAS Number: 17321-94-7
• MDL Number: MFCD01646229
• PubChem SID: 162027507
• PubChem CID: 12450631

CALCULATED PROPERTIES

• Acid pKa: 16.745928
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8104051
• LogD (pH = 7.4): 1.8302429
• Log P: 1.8305022
• Molar Refractivity: 45.6626 cm^3
• Polarizability: 16.96264 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105 °C; 103-105°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%