3',4',5',6',7',8'-hexahydro-1'H-spiro[cyclohexane-1,2'-quinazoline]-4'-one

• ChemBase ID: 14584
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: C12(NC3=C(C(=O)N1)CCCC3)CCCCC2
• Canonical SMILES: O=C1NC2(CCCCC2)NC2=C1CCCC2
• InChI: InChI=1S/C13H20N2O/c16-12-10-6-2-3-7-11(10)14-13(15-12)8-4-1-5-9-13/h14H,1-9H2,(H,15,16)
• InChIKey: JGQPNMRAMGIAJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',4',5',6',7',8'-hexahydro-1'H-spiro[cyclohexane-1,2'-quinazoline]-4'-one
• IUPAC Traditional name: 1',3',5',6',7',8'-hexahydrospiro[cyclohexane-1,2'-quinazoline]-4'-one
• Synonyms: 5',6',7',8'-tetrahydro-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one; 2,3,5,6,7,8-Hexahydro-4(1H)-quinazolinone-2-spirocyclohexane

Database IDs

• CAS Number: 30152-60-4
• MDL Number: MFCD00206763
• PubChem SID: 160977891
• PubChem CID: 207519

CALCULATED PROPERTIES

• Acid pKa: 12.265739
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7870175
• LogD (pH = 7.4): 1.7965552
• Log P: 1.7966834
• Molar Refractivity: 64.3601 cm^3
• Polarizability: 24.588854 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 2.804

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%