4-[(3-aminopyridin-2-yl)amino]butan-2-ol

• ChemBase ID: 49483
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: c1(ncccc1N)NCCC(O)C
• Canonical SMILES: CC(CCNc1ncccc1N)O
• InChI: InChI=1S/C9H15N3O/c1-7(13)4-6-12-9-8(10)3-2-5-11-9/h2-3,5,7,13H,4,6,10H2,1H3,(H,11,12)
• InChIKey: CJOBFPBTBMDGFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-aminopyridin-2-yl)amino]butan-2-ol
• IUPAC Traditional name: 4-[(3-aminopyridin-2-yl)amino]butan-2-ol
• Synonyms: 4-[(3-Amino-2-pyridinyl)amino]-2-butanol

Database IDs

• MDL Number: MFCD13562487
• PubChem SID: 162054246
• PubChem CID: 53409950

CALCULATED PROPERTIES

• Acid pKa: 15.622634
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5115563
• LogD (pH = 7.4): -0.4249914
• Log P: -0.21968415
• Molar Refractivity: 54.6853 cm^3
• Polarizability: 19.697641 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false