4-{[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino}cyclohexan-1-ol hydrochloride

• ChemBase ID: 157700
• Molecular Formular: C14H21Cl3N2O2
• Molecular Mass: 355.68774
• Monoisotopic Mass: 354.06686096
• SMILES: c1c(cc(c(c1Cl)N)Cl)C(CNC1CCC(CC1)O)O.Cl
• Canonical SMILES: OC(c1cc(Cl)c(c(c1)Cl)N)CNC1CCC(CC1)O.Cl
• InChI: InChI=1S/C14H20Cl2N2O2.ClH/c15-11-5-8(6-12(16)14(11)17)13(20)7-18-9-1-3-10(19)4-2-9;/h5-6,9-10,13,18-20H,1-4,7,17H2;1H
• InChIKey: AFRQOGKGWXTIAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino}cyclohexan-1-ol hydrochloride
• IUPAC Traditional name: 4-{[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino}cyclohexan-1-ol hydrochloride
• Synonyms: Clencyclohexerol hydrochloride; 4-[2-(4-Amino-3,5-dichlorophenyl)-2-hydroxyethylamino]cyclohexanol hydrochloride

Database IDs

• CAS Number: 157877-79-7(freebase)
• MDL Number: MFCD20264921
• PubChem SID: 162251837
• PubChem CID: 71312594

CALCULATED PROPERTIES

• Acid pKa: 14.035718
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.4805537
• LogD (pH = 7.4): -0.3885179
• Log P: 1.6929752
• Molar Refractivity: 82.2622 cm^3
• Polarizability: 32.02192 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C14H20Cl2N2O2 · HCl

DETAILS

Sigma Aldrich - 35399

Legal Information
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