1-amino(3,3,4,4-2H4)cyclopentane-1-carbonitrile hydrochloride

• ChemBase ID: 159965
• Molecular Formular: C6H11ClN2
• Molecular Mass: 146.61794
• Monoisotopic Mass: 146.06107604
• SMILES: C1CC(CC1)(N)C#N.Cl
• Canonical SMILES: N#CC1(N)CCCC1.Cl
• InChI: InChI=1S/C6H10N2.ClH/c7-5-6(8)3-1-2-4-6;/h1-4,8H2;1H
• InChIKey: KZUVFEAHMVSCMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino(3,3,4,4-^2H₄)cyclopentane-1-carbonitrile hydrochloride
• IUPAC Traditional name: 1-amino(3,3,4,4-^2H₄)cyclopentane-1-carbonitrile hydrochloride
• Synonyms: 1-Aminocyclopentanecarbonitrile-d4 Hydrochloride; 1-Aminocyclopentanecarbonitrile-d4 Monohydrochloride; 1-Amino-1-cyanocyclopentane-d4 Hydrochloride

Database IDs

• PubChem SID: 162254100
• PubChem CID: 71313186

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0172621
• LogD (pH = 7.4): 0.34501424
• Log P: 0.4933223
• Molar Refractivity: 31.4357 cm^3
• Polarizability: 12.41968 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A603637

A labelled intermediate of Irbesartan (I751000), an antihypertensive active pharmaceutical ingredient.

REFERENCES

• Bernhart, C., et al.: J. Med. Chem., 36, 3371 (1993)
• Mc Intyre, M., et al.: J. Cardiovasc. Pharmacol., 28, 101 (1993)