3-amino-3-cyclohexylpropan-1-ol hydrochloride

• ChemBase ID: 811366
• Molecular Formular: C9H20ClNO
• Molecular Mass: 193.7142
• Monoisotopic Mass: 193.12334195
• SMILES: Cl.C(CC(C1CCCCC1)N)O
• Canonical SMILES: OCCC(C1CCCCC1)N.Cl
• InChI: InChI=1S/C9H19NO.ClH/c10-9(6-7-11)8-4-2-1-3-5-8;/h8-9,11H,1-7,10H2;1H
• InChIKey: HRMBTTZDDNANKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-cyclohexylpropan-1-ol hydrochloride
• IUPAC Traditional name: 3-amino-3-cyclohexylpropan-1-ol hydrochloride
• Synonyms: 3-AMINO-3-CYCLOHEXYL-PROPAN-1-OL HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 15.924424
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1037083
• LogD (pH = 7.4): -1.6337591
• Log P: 0.9184492
• Molar Refractivity: 46.4917 cm^3
• Polarizability: 18.725828 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%