2-N-tert-butylpyridine-2,3-diamine

• ChemBase ID: 49406
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: c1(NC(C)(C)C)ncccc1N
• Canonical SMILES: Nc1cccnc1NC(C)(C)C
• InChI: InChI=1S/C9H15N3/c1-9(2,3)12-8-7(10)5-4-6-11-8/h4-6H,10H2,1-3H3,(H,11,12)
• InChIKey: WUQUFHSXTHOLBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-tert-butylpyridine-2,3-diamine
• IUPAC Traditional name: 2-N-tert-butylpyridine-2,3-diamine
• Synonyms: N2-(tert-Butyl)-2,3-pyridinediamine; 2-N-tert-butylpyridine-2,3-diamine

Database IDs

• MDL Number: MFCD10688728
• PubChem SID: 162054169
• PubChem CID: 15656135

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.22229807
• LogD (pH = 7.4): 0.8631171
• Log P: 1.0478427
• Molar Refractivity: 52.9144 cm^3
• Polarizability: 19.076914 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.026

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%