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

• ChemBase ID: 278983
• Molecular Formular: C13H22ClN3O
• Molecular Mass: 271.78628
• Monoisotopic Mass: 271.14514002
• SMILES: [nH]1c(nc2c(c1=O)CCCCC2)C(N)(CC)C.Cl
• Canonical SMILES: CCC(c1nc2CCCCCc2c(=O)[nH]1)(N)C.Cl
• InChI: InChI=1S/C13H21N3O.ClH/c1-3-13(2,14)12-15-10-8-6-4-5-7-9(10)11(17)16-12;/h3-8,14H2,1-2H3,(H,15,16,17);1H
• InChIKey: BKBKDOCXKMNLQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233566
• PubChem SID: 164334893
• PubChem CID: 54595074

CALCULATED PROPERTIES

• Acid pKa: 11.300078
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0018736
• LogD (pH = 7.4): 0.6336867
• Log P: 1.6363957
• Molar Refractivity: 68.5406 cm^3
• Polarizability: 26.435537 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.031

Product Information

• Purity: 95%