2-(2-aminobutan-2-yl)-3,4,5,6,7,8-hexahydroquinazolin-4-one hydrochloride

• ChemBase ID: 278570
• Molecular Formular: C12H20ClN3O
• Molecular Mass: 257.7597
• Monoisotopic Mass: 257.12948996
• SMILES: [nH]1c(nc2c(c1=O)CCCC2)C(N)(CC)C.Cl
• Canonical SMILES: CCC(c1nc2CCCCc2c(=O)[nH]1)(N)C.Cl
• InChI: InChI=1S/C12H19N3O.ClH/c1-3-12(2,13)11-14-9-7-5-4-6-8(9)10(16)15-11;/h3-7,13H2,1-2H3,(H,14,15,16);1H
• InChIKey: RSKUEIIYJANANR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982600
• PubChem SID: 164334480
• PubChem CID: 53626511

CALCULATED PROPERTIES

• Acid pKa: 11.300078
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4464421
• LogD (pH = 7.4): 0.18911807
• Log P: 1.191827
• Molar Refractivity: 63.9396 cm^3
• Polarizability: 24.594286 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.472

Product Information

• Purity: 95%