4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile hydrochloride

• ChemBase ID: 245632
• Molecular Formular: C12H13ClN2
• Molecular Mass: 220.69802
• Monoisotopic Mass: 220.07672611
• SMILES: N#Cc1ccc(C2=CCNCC2)cc1.Cl
• Canonical SMILES: N#Cc1ccc(cc1)C1=CCNCC1.Cl
• InChI: InChI=1S/C12H12N2.ClH/c13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;/h1-5,14H,6-8H2;1H
• InChIKey: DVGLYEKOVYITIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile hydrochloride
• IUPAC Traditional name: 4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile hydrochloride
• Synonyms: 4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile hydrochloride

Database IDs

• MDL Number: MFCD23144110
• PubChem SID: 164301542
• PubChem CID: 69898565

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3587795
• LogD (pH = 7.4): -0.31668517
• Log P: 1.8234682
• Molar Refractivity: 57.8966 cm^3
• Polarizability: 22.028479 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.672

Product Information

• Purity: 95%