3-(1,4-diazepane-1-carbonyl)pyridin-2-ol

• ChemBase ID: 262507
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: C(=O)(c1c(nccc1)O)N1CCCNCC1
• Canonical SMILES: Oc1ncccc1C(=O)N1CCNCCC1
• InChI: InChI=1S/C11H15N3O2/c15-10-9(3-1-5-13-10)11(16)14-7-2-4-12-6-8-14/h1,3,5,12H,2,4,6-8H2,(H,13,15)
• InChIKey: SYGIKDPHVCPEGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,4-diazepane-1-carbonyl)pyridin-2-ol
• IUPAC Traditional name: 3-(1,4-diazepane-1-carbonyl)pyridin-2-ol
• Synonyms: 3-(1,4-diazepan-1-ylcarbonyl)pyridin-2-ol

Database IDs

• MDL Number: MFCD09950428
• PubChem SID: 164318417
• PubChem CID: 24710617

CALCULATED PROPERTIES

• Acid pKa: 10.034261
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3588614
• LogD (pH = 7.4): -0.7257957
• Log P: 0.32926905
• Molar Refractivity: 60.6881 cm^3
• Polarizability: 22.900095 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): -0.103

Product Information

• Purity: 95%