2-[(3-aminopyridin-2-yl)amino]-2-methylpropan-1-ol

• ChemBase ID: 49613
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: c1(NC(CO)(C)C)ncccc1N
• Canonical SMILES: OCC(Nc1ncccc1N)(C)C
• InChI: InChI=1S/C9H15N3O/c1-9(2,6-13)12-8-7(10)4-3-5-11-8/h3-5,13H,6,10H2,1-2H3,(H,11,12)
• InChIKey: SGIICYSMLCSAFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-aminopyridin-2-yl)amino]-2-methylpropan-1-ol
• IUPAC Traditional name: 2-[(3-aminopyridin-2-yl)amino]-2-methylpropan-1-ol
• Synonyms: 2-[(3-Amino-2-pyridinyl)amino]-2-methyl-1-propanol

Database IDs

• MDL Number: MFCD12184030
• PubChem SID: 162054376
• PubChem CID: 43498843

CALCULATED PROPERTIES

• Acid pKa: 14.780964
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2586229
• LogD (pH = 7.4): -0.17486805
• Log P: 9.3277334E-4
• Molar Refractivity: 54.4581 cm^3
• Polarizability: 19.697378 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false