pyrrolidine-2-carbonitrile hydrochloride

• ChemBase ID: 85158
• Molecular Formular: C5H9ClN2
• Molecular Mass: 132.59136
• Monoisotopic Mass: 132.04542598
• SMILES: N1CCCC1C#N.Cl
• Canonical SMILES: N#CC1CCCN1.Cl
• InChI: InChI=1S/C5H8N2.ClH/c6-4-5-2-1-3-7-5;/h5,7H,1-3H2;1H
• InChIKey: QSJTUXCBPTVKQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidine-2-carbonitrile hydrochloride
• IUPAC Traditional name: pyrrolidine-2-carbonitrile hydrochloride
• Synonyms: 2-Cyanopyrrolidine hydrochloride; Pyrrolidine-2-carbonitrile hydrochloride

Database IDs

• CAS Number: 65732-69-6; 1199773-80-2
• MDL Number: MFCD09608139
• PubChem SID: 162072274
• PubChem CID: 21864982

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3179569
• LogD (pH = 7.4): -0.12872484
• Log P: -0.039192542
• Molar Refractivity: 27.0436 cm^3
• Polarizability: 10.578656 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold

Product Information

• Purity: 95+%