4-aminopiperidine-4-carbonitrile dihydrochloride

• ChemBase ID: 234994
• Molecular Formular: C6H13Cl2N3
• Molecular Mass: 198.09352
• Monoisotopic Mass: 197.04865279
• SMILES: N#CC1(N)CCNCC1.Cl.Cl
• Canonical SMILES: N#CC1(N)CCNCC1.Cl.Cl
• InChI: InChI=1S/C6H11N3.2ClH/c7-5-6(8)1-3-9-4-2-6;;/h9H,1-4,8H2;2*1H
• InChIKey: LYDLQSDFPXZTNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminopiperidine-4-carbonitrile dihydrochloride
• IUPAC Traditional name: 4-aminopiperidine-4-carbonitrile dihydrochloride
• Synonyms: 4-aminopiperidine-4-carbonitrile dihydrochloride

Database IDs

• MDL Number: MFCD22056349
• PubChem SID: 164290904
• PubChem CID: 71755402

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.4569016
• LogD (pH = 7.4): -2.986647
• Log P: -1.2176213
• Molar Refractivity: 35.1789 cm^3
• Polarizability: 13.946965 Å^3
• Polar Surface Area: 61.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.87

Product Information

• Purity: 95%