(2S)-pyrrolidine-2-carbonitrile hydrochloride

• ChemBase ID: 66667
• Molecular Formular: C5H9ClN2
• Molecular Mass: 132.59136
• Monoisotopic Mass: 132.04542598
• SMILES: N1[C@@H](CCC1)C#N.Cl
• Canonical SMILES: N#C[C@@H]1CCCN1.Cl
• InChI: InChI=1S/C5H8N2.ClH/c6-4-5-2-1-3-7-5;/h5,7H,1-3H2;1H/t5-;/m0./s1
• InChIKey: QSJTUXCBPTVKQZ-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-pyrrolidine-2-carbonitrile hydrochloride
• IUPAC Traditional name: (2S)-pyrrolidine-2-carbonitrile hydrochloride
• Synonyms: (S)-Pyrrolidine-2-carbonitrile hydrochloride

Database IDs

• CAS Number: 65732-69-6
• MDL Number: MFCD02683060
• PubChem SID: 162032404
• PubChem CID: 44593801

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: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%