(2-aminocycloheptyl)methanol hydrochloride

• ChemBase ID: 237325
• Molecular Formular: C8H18ClNO
• Molecular Mass: 179.68762
• Monoisotopic Mass: 179.10769188
• SMILES: C1(C(N)CCCCC1)CO.Cl
• Canonical SMILES: OCC1CCCCCC1N.Cl
• InChI: InChI=1S/C8H17NO.ClH/c9-8-5-3-1-2-4-7(8)6-10;/h7-8,10H,1-6,9H2;1H
• InChIKey: XZYKLYYHKOMKLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminocycloheptyl)methanol hydrochloride
• IUPAC Traditional name: (2-aminocycloheptyl)methanol hydrochloride
• Synonyms: (2-aminocycloheptyl)methanol hydrochloride

Database IDs

• MDL Number: MFCD22369933
• PubChem SID: 164293235
• PubChem CID: 71755910

CALCULATED PROPERTIES

• Acid pKa: 15.42337
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4339206
• LogD (pH = 7.4): -1.9638302
• Log P: 0.58823127
• Molar Refractivity: 41.8355 cm^3
• Polarizability: 16.88203 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.094

Product Information

• Purity: 95%