3-(azepan-1-yl)propan-1-ol

• ChemBase ID: 144120
• Molecular Formular: C9H19NO
• Molecular Mass: 157.25326
• Monoisotopic Mass: 157.14666423
• SMILES: C1CCCN(CC1)CCCO
• Canonical SMILES: OCCCN1CCCCCC1
• InChI: InChI=1S/C9H19NO/c11-9-5-8-10-6-3-1-2-4-7-10/h11H,1-9H2
• InChIKey: KXFQCMKAQXWNSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepan-1-yl)propan-1-ol
• IUPAC Traditional name: 3-(azepan-1-yl)propan-1-ol
• Synonyms: 3-Azepan-1-ylpropan-1-ol; 3-azepan-1-ylpropan-1-ol

Database IDs

• CAS Number: 29194-89-6
• MDL Number: MFCD08059808
• PubChem SID: 162238337
• PubChem CID: 10558885

CALCULATED PROPERTIES

• Acid pKa: 15.933374
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6118913
• LogD (pH = 7.4): -1.7677945
• Log P: 0.854962
• Molar Refractivity: 47.8888 cm^3
• Polarizability: 18.725828 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H19NO

DETAILS

Sigma Aldrich - CBR00469

Other Notes
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Legal Information
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