2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 124852
• Molecular Formular: C10H9ClN2
• Molecular Mass: 192.64486
• Monoisotopic Mass: 192.04542598
• SMILES: n1c(c(C#N)cc2c1CCCC2)Cl
• Canonical SMILES: N#Cc1cc2CCCCc2nc1Cl
• InChI: InChI=1S/C10H9ClN2/c11-10-8(6-12)5-7-3-1-2-4-9(7)13-10/h5H,1-4H2
• InChIKey: BWPSIGMJCQHAGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonitrile; 2-chloro-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

Database IDs

• CAS Number: 65242-27-5
• MDL Number: MFCD02026185
• PubChem SID: 162219205
• PubChem CID: 3779818

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7620616
• LogD (pH = 7.4): 2.7620616
• Log P: 2.7620616
• Molar Refractivity: 52.5472 cm^3
• Polarizability: 19.696918 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 2.457

Product Information

• Purity: 95%; 95+%