1-(aminomethyl)cyclohexan-1-ol hydrochloride

• ChemBase ID: 150886
• Molecular Formular: C7H16ClNO
• Molecular Mass: 165.66104
• Monoisotopic Mass: 165.09204182
• SMILES: C1CCC(CC1)(CN)O.Cl
• Canonical SMILES: NCC1(O)CCCCC1.Cl
• InChI: InChI=1S/C7H15NO.ClH/c8-6-7(9)4-2-1-3-5-7;/h9H,1-6,8H2;1H
• InChIKey: DXIAEURKHWGAFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(aminomethyl)cyclohexan-1-ol hydrochloride
• IUPAC Traditional name: 1-(aminomethyl)cyclohexan-1-ol hydrochloride
• Synonyms: 1-Aminomethyl-1-cyclohexanol hydrochloride; 1-氨甲基-1-环己醇 盐酸盐

Database IDs

• CAS Number: 19968-85-5
• EC Number: 243-444-2
• MDL Number: MFCD00003859
• PubChem SID: 162245046; 24851485
• PubChem CID: 3084332

CALCULATED PROPERTIES

• Acid pKa: 14.429648
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5930195
• LogD (pH = 7.4): -1.7706718
• Log P: 0.40747836
• Molar Refractivity: 37.1149 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217-219 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: H2NCH2C6H10OH · HCl

DETAILS

Sigma Aldrich - 191418

Packaging
5 g in glass bottle