2-(1-aminocyclohexyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one hydrochloride

• ChemBase ID: 277770
• Molecular Formular: C14H22ClN3O
• Molecular Mass: 283.79698
• Monoisotopic Mass: 283.14514002
• SMILES: c1([nH]c(=O)c2c(n1)CCCC2)C1(N)CCCCC1.Cl
• Canonical SMILES: O=c1[nH]c(nc2c1CCCC2)C1(N)CCCCC1.Cl
• InChI: InChI=1S/C14H21N3O.ClH/c15-14(8-4-1-5-9-14)13-16-11-7-3-2-6-10(11)12(18)17-13;/h1-9,15H2,(H,16,17,18);1H
• InChIKey: HMYUTXODBXLRAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-aminocyclohexyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one hydrochloride
• IUPAC Traditional name: 2-(1-aminocyclohexyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one hydrochloride
• Synonyms: 2-(1-aminocyclohexyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one hydrochloride

Database IDs

• MDL Number: MFCD19982430
• PubChem SID: 164333680
• PubChem CID: 53619442

CALCULATED PROPERTIES

• Acid pKa: 11.297504
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9691076
• LogD (pH = 7.4): 0.6524968
• Log P: 1.6951922
• Molar Refractivity: 71.2624 cm^3
• Polarizability: 27.548765 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.256

Product Information

• Purity: 95%