2-(chloromethyl)indolizine-1-carbonitrile

• ChemBase ID: 252716
• Molecular Formular: C10H7ClN2
• Molecular Mass: 190.62898
• Monoisotopic Mass: 190.02977591
• SMILES: c1(c2n(cc1CCl)cccc2)C#N
• Canonical SMILES: ClCc1cn2c(c1C#N)cccc2
• InChI: InChI=1S/C10H7ClN2/c11-5-8-7-13-4-2-1-3-10(13)9(8)6-12/h1-4,7H,5H2
• InChIKey: QJEGZGGXGQIJLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)indolizine-1-carbonitrile
• IUPAC Traditional name: 2-(chloromethyl)indolizine-1-carbonitrile
• Synonyms: 2-(chloromethyl)indolizine-1-carbonitrile

Database IDs

• CAS Number: 731821-82-2
• MDL Number: MFCD04628566
• PubChem SID: 164308626
• PubChem CID: 2410363

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.053098
• LogD (pH = 7.4): 2.053098
• Log P: 2.053098
• Molar Refractivity: 53.7292 cm^3
• Polarizability: 20.337223 Å^3
• Polar Surface Area: 28.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 2.654

Product Information

• Purity: 95%