1-chloro-3-(pyrrolidin-1-yl)isoquinoline

• ChemBase ID: 255435
• Molecular Formular: C13H13ClN2
• Molecular Mass: 232.70872
• Monoisotopic Mass: 232.07672611
• SMILES: n1c(N2CCCC2)cc2c(c1Cl)cccc2
• Canonical SMILES: Clc1nc(cc2c1cccc2)N1CCCC1
• InChI: InChI=1S/C13H13ClN2/c14-13-11-6-2-1-5-10(11)9-12(15-13)16-7-3-4-8-16/h1-2,5-6,9H,3-4,7-8H2
• InChIKey: VBYHXXXSJKGASA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(pyrrolidin-1-yl)isoquinoline
• IUPAC Traditional name: 1-chloro-3-(pyrrolidin-1-yl)isoquinoline
• Synonyms: 1-chloro-3-pyrrolidin-1-ylisoquinoline

Database IDs

• MDL Number: MFCD09971575
• PubChem SID: 164311345
• PubChem CID: 25672014

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6766307
• LogD (pH = 7.4): 3.677559
• Log P: 3.6775708
• Molar Refractivity: 68.5005 cm^3
• Polarizability: 26.658272 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.965

Product Information

• Purity: 95%