2-(1-aminocyclohexyl)-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one hydrochloride

• ChemBase ID: 278979
• Molecular Formular: C15H24ClN3O
• Molecular Mass: 297.82356
• Monoisotopic Mass: 297.16079008
• SMILES: c1([nH]c(=O)c2c(n1)CCCCC2)C1(N)CCCCC1.Cl
• Canonical SMILES: O=c1[nH]c(nc2c1CCCCC2)C1(N)CCCCC1.Cl
• InChI: InChI=1S/C15H23N3O.ClH/c16-15(9-5-2-6-10-15)14-17-12-8-4-1-3-7-11(12)13(19)18-14;/h1-10,16H2,(H,17,18,19);1H
• InChIKey: DOTMLBHZXYFCEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-aminocyclohexyl)-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one hydrochloride
• IUPAC Traditional name: 2-(1-aminocyclohexyl)-3H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one hydrochloride
• Synonyms: 2-(1-aminocyclohexyl)-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one hydrochloride

Database IDs

• MDL Number: MFCD20233564
• PubChem SID: 164334889
• PubChem CID: 54595070

CALCULATED PROPERTIES

• Acid pKa: 11.297505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.52453905
• LogD (pH = 7.4): 1.0970654
• Log P: 2.139761
• Molar Refractivity: 75.8634 cm^3
• Polarizability: 29.39027 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.815

Product Information

• Purity: 95%