1,4-diazepan-6-ol

• ChemBase ID: 241921
• Molecular Formular: C5H12N2O
• Molecular Mass: 116.16158
• Monoisotopic Mass: 116.09496301
• SMILES: N1CC(O)CNCC1
• Canonical SMILES: OC1CNCCNC1
• InChI: InChI=1S/C5H12N2O/c8-5-3-6-1-2-7-4-5/h5-8H,1-4H2
• InChIKey: SJLSQITZGUTOMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diazepan-6-ol
• IUPAC Traditional name: 1,4-diazepan-6-ol
• Synonyms: 1,4-diazepan-6-ol

Database IDs

• MDL Number: MFCD09607989
• PubChem SID: 164297831
• PubChem CID: 21114275

CALCULATED PROPERTIES

• Acid pKa: 14.534322
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -5.840146
• LogD (pH = 7.4): -3.6962142
• Log P: -1.3591418
• Molar Refractivity: 31.4113 cm^3
• Polarizability: 12.88451 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.443

Product Information

• Purity: 95%