1-chloro-3-(morpholin-4-yl)isoquinoline

• ChemBase ID: 256076
• Molecular Formular: C13H13ClN2O
• Molecular Mass: 248.70812
• Monoisotopic Mass: 248.07164073
• SMILES: n1c(N2CCOCC2)cc2c(c1Cl)cccc2
• Canonical SMILES: Clc1nc(cc2c1cccc2)N1CCOCC1
• InChI: InChI=1S/C13H13ClN2O/c14-13-11-4-2-1-3-10(11)9-12(15-13)16-5-7-17-8-6-16/h1-4,9H,5-8H2
• InChIKey: CCEMKUCNUCJWEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(morpholin-4-yl)isoquinoline
• IUPAC Traditional name: 1-chloro-3-(morpholin-4-yl)isoquinoline
• Synonyms: 1-chloro-3-morpholin-4-ylisoquinoline

Database IDs

• MDL Number: MFCD10686746
• PubChem SID: 164311986
• PubChem CID: 25312905

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.052429
• LogD (pH = 7.4): 3.0532622
• Log P: 3.053273
• Molar Refractivity: 70.034 cm^3
• Polarizability: 27.332497 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.986

Product Information

• Purity: 95%