1-[(1Z)-(2-chlorophenyl)(methylimino)methyl]cyclopentan-1-ol hydrochloride

• ChemBase ID: 164608
• Molecular Formular: C13H17Cl2NO
• Molecular Mass: 274.18618
• Monoisotopic Mass: 273.06871953
• SMILES: c1cccc(c1Cl)/C(=N/C)/C1(CCCC1)O.Cl
• Canonical SMILES: C/N=C(\C1(O)CCCC1)/c1ccccc1Cl.Cl
• InChI: InChI=1S/C13H16ClNO.ClH/c1-15-12(13(16)8-4-5-9-13)10-6-2-3-7-11(10)14;/h2-3,6-7,16H,4-5,8-9H2,1H3;1H/b15-12-
• InChIKey: CKDXSVLVPYBGPG-OBBOLZQKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1Z)-(2-chlorophenyl)(methylimino)methyl]cyclopentan-1-ol hydrochloride
• IUPAC Traditional name: 1-[(1Z)-(2-chlorophenyl)(methylimino)methyl]cyclopentan-1-ol hydrochloride
• Synonyms: 2-Chlorophenyl-1-hydroxy-1-cyclopentyl N-Methyl Ketimine Hydrochloride; 1-[(2-Chlorophenyl)(methylimino)methyl]cyclopentanol Hydrochloride

Database IDs

• CAS Number: 90717-16-1
• PubChem SID: 162258743
• PubChem CID: 13086941

CALCULATED PROPERTIES

• Acid pKa: 13.549017
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8086703
• LogD (pH = 7.4): 3.1307435
• Log P: 3.1368766
• Molar Refractivity: 66.3746 cm^3
• Polarizability: 25.696314 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C379760

1-[(2-Chlorophenyl)(methylimino)methyl]cyclopentanol has potential use as a component of household cleaning solution products. IT is also an intermediate in the production of the cyclohexanone analogue.