1-methylazepan-4-ol

• ChemBase ID: 69198
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: N1(CCC(CCC1)O)C
• Canonical SMILES: CN1CCCC(CC1)O
• InChI: InChI=1S/C7H15NO/c1-8-5-2-3-7(9)4-6-8/h7,9H,2-6H2,1H3
• InChIKey: GLXOHWLGZMRLRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylazepan-4-ol
• IUPAC Traditional name: 1-methylazepan-4-ol
• Synonyms: 1-Methylazepan-4-ol; Hexahydro-1-Methyl-1H-azepin-4-ol

Database IDs

• CAS Number: 19065-49-7
• MDL Number: MFCD00190597
• PubChem SID: 162034927
• PubChem CID: 10975509

CALCULATED PROPERTIES

• Acid pKa: 15.218466
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3658628
• LogD (pH = 7.4): -2.100683
• Log P: 0.02559173
• Molar Refractivity: 38.357 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%